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Chemical Product CAS:122-00-94'-Methylacetophenone

CAS:122-00-9
4'-Methylacetophenone

  • CAS No:

    122-00-9
  • Name:

    4'-Methylacetophenone
  • Molecular Formula:

    C9H10O
  • Molecular Weight:

    134.18
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4'-Methylacetophenone ( CASNO:122-00-9 )

Identification and Related Records
Name:
4'-Methylacetophenone
CAS Registry number:
122-00-9
Iupac name:
1-(4-methylphenyl)ethanone
Synonyms:
4-Acetyltoluene
4-Methylacetophenone
4-Methylacetophenone (p-)
1-Acetyl-4-methylbenzene
1-Methyl-4-acetylbenzen
methyl p-tolyl ketone
4-Methyl Acetophenone
Photoinitiator-4MAP
EINECS(EC#):
204-514-8
Molecular Formula:
C9H10O
Molecular Weight:
134.18
Inchi:
InChI=1/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
InChIKey:
GNKZMNRKLCTJAY-UHFFFAOYSA-N
Canonical SMILES:
CC1=CC=C(C=C1)C(=O)C
Chemical and Physical Properties
Appearance:
Clear light yellow to yellow liquid
Density:
1.005
Melting Point:
22-24℃
Boiling Point:
226℃
Vapour:
0.159mmHg at 25°C
Refractive Index:
1.532-1.535
Flash Point:
92℃
Water:
0.37 g/L (15℃)
Solubilities:
0.37 g/L (15 oC)
Stability:
Stable under normal temperatures and pressures.
HS Code:
29143900
Storage temp:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Computed Properties:
Molecular Weight:134.1751 [g/mol]
Molecular Formula:C9H10O
XLogP3:2.1
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Tautomer Count:7
Exact Mass:134.073165
MonoIsotopic Mass:134.073165
Topological Polar Surface Area:17.1
Heavy Atom Count:10
Formal Charge:0
Complexity:121
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2
Safety and Handling
Hazard Codes:
Xn:Harmful
Risk Statements:
R22
Safety Statements:
S23;S24/25
Transport:
UN 1325
Specification:
The 4'-Methylacetophenone, with the CAS registry number 122-00-9, has the IUPAC name of 1-(4-methylphenyl)ethanone. For being a kind of colorless oily liquid with a similar smell of acetophenone. This chemical is soluble in ethanol, slightly soluble in propylene glycol and mineral oil while insoluble in water. This chemical can be used as intermediates of spice,? herbicides and used in? organic synthesis. The characteristics of this chemical are as below: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.998; (4)ACD/LogD (pH 7.4): 1.998; (5)ACD/BCF (pH 5.5): 19.416; (6)ACD/BCF (pH 7.4): 19.416; (7)ACD/KOC (pH 5.5): 290.859; (8)ACD/KOC (pH 7.4): 290.859; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 41.106 cm3; (15)Molar Volume: 137.239 cm3; (16)Polarizability: 16.296×10-24 cm3; (17)Surface Tension: 33.472 dyne/cm; (18)Density: 0.978 g/cm3; (19)Flash Point: 85.086 °C; (20)Enthalpy of Vaporization: 44.728 kJ/mol; (21)Boiling Point: 210.996 °C at 760 mmHg; (22)Vapour Pressure: 0.187 mmHg at 25°C; (23)Exact Mass: 134.073165; (24)MonoIsotopic Mass: 134.073165; (25)Topological Polar Surface Area: 17.1; (26)Heavy Atom Count: 10; (27)Complexity: 121; (28)Covalently-Bonded Unit Count: 1. Production method of this chemical: 1-p-tolyl-ethanol could react to produce 4'-Methylacetophenone. This?reaction could happen?in the presence of the reagent of Cr2O3-H2SO4. Use of this chemical: 4'-Methylacetophenone could react with morpholine to produce 4-(p-tolyl-thioacetyl)-morpholine. This reaction could happen in the presence of the reagent of?sulfur.

When you are dealing with this chemical, you should be cautious. This is a kind of harmful chemical which may cause damage to health, it is irritating to eyes, respiratory system and skin and it will be dangerous to our body if by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection and then try to avoid contacting with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Then do remember not to breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).? Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: CC1=CC=C(C=C1)C(=O)C
(2)InChI: InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
(3)InChIKey: GNKZMNRKLCTJAY-UHFFFAOYSA-N? Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 1400mg/kg (1400mg/kg) ? Food and Cosmetics Toxicology. Vol. 12, Pg. 933, 1974.
Report:
The 4'-Methylacetophenone, with the CAS registry number 122-00-9, has the IUPAC name of 1-(4-methylphenyl)ethanone. For being a kind of colorless oily liquid with a similar smell of acetophenone. This chemical is soluble in ethanol, slightly soluble in propylene glycol and mineral oil while insoluble in water. This chemical can be used as intermediates of spice,? herbicides and used in? organic synthesis. The characteristics of this chemical are as below: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.998; (4)ACD/LogD (pH 7.4): 1.998; (5)ACD/BCF (pH 5.5): 19.416; (6)ACD/BCF (pH 7.4): 19.416; (7)ACD/KOC (pH 5.5): 290.859; (8)ACD/KOC (pH 7.4): 290.859; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 41.106 cm3; (15)Molar Volume: 137.239 cm3; (16)Polarizability: 16.296×10-24 cm3; (17)Surface Tension: 33.472 dyne/cm; (18)Density: 0.978 g/cm3; (19)Flash Point: 85.086 °C; (20)Enthalpy of Vaporization: 44.728 kJ/mol; (21)Boiling Point: 210.996 °C at 760 mmHg; (22)Vapour Pressure: 0.187 mmHg at 25°C; (23)Exact Mass: 134.073165; (24)MonoIsotopic Mass: 134.073165; (25)Topological Polar Surface Area: 17.1; (26)Heavy Atom Count: 10; (27)Complexity: 121; (28)Covalently-Bonded Unit Count: 1. Production method of this chemical: 1-p-tolyl-ethanol could react to produce 4'-Methylacetophenone. This?reaction could happen?in the presence of the reagent of Cr2O3-H2SO4. Use of this chemical: 4'-Methylacetophenone could react with morpholine to produce 4-(p-tolyl-thioacetyl)-morpholine. This reaction could happen in the presence of the reagent of?sulfur.

When you are dealing with this chemical, you should be cautious. This is a kind of harmful chemical which may cause damage to health, it is irritating to eyes, respiratory system and skin and it will be dangerous to our body if by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection and then try to avoid contacting with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Then do remember not to breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).? Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: CC1=CC=C(C=C1)C(=O)C
(2)InChI: InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
(3)InChIKey: GNKZMNRKLCTJAY-UHFFFAOYSA-N? Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 1400mg/kg (1400mg/kg) ? Food and Cosmetics Toxicology. Vol. 12, Pg. 933, 1974.
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