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3,4-Difluorophenol ( CASNO:2713-33-9 )

Identification and Related Records
Name:
3,4-Difluorophenol
CAS Registry number:
2713-33-9
Iupac name:
3,4-difluorophenol
Synonyms:
3,4-DIFLUOROPHENOL
3,4-Difluoropheno
3,4-Difluorophenol,98%
3,4-Difluorophenol99%
EINECS(EC#):
424-300-1
Molecular Formula:
C6H4F2O
Molecular Weight:
130.09
Inchi:
InChI=1/C6H4F2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
InChIKey:
BNPWVUJOPCGHIK-UHFFFAOYSA-N
Canonical SMILES:
C1=CC(=C(C=C1O)F)F
Chemical and Physical Properties
Appearance:
white to light yellow crystals
Density:
1.351 g/cm3
Melting Point:
32-36℃
Boiling Point:
85℃ (20 mmHg)
Vapour:
0.53mmHg at 25°C
Refractive Index:
1.495
Flash Point:
57℃
HS Code:
29081000
Computed Properties:
Molecular Weight:130.092166 [g/mol]
Molecular Formula:C6H4F2O
XLogP3:2
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:0
Tautomer Count:3
Exact Mass:130.023021
MonoIsotopic Mass:130.023021
Topological Polar Surface Area:20.2
Heavy Atom Count:9
Formal Charge:0
Complexity:97.1
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 Donor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1
Safety and Handling
Hazard Codes:
C:Corrosive
Risk Statements:
R11;R20/21/22;R34
Safety Statements:
S16;S26;S36/37/39;S45
HazardClass:
4.1
Hazard Note:
Irritant
Safety:
Hazard Codes:Xi,F,C,Xn
Risk Statements:36/37/38-34-20/21/22-11
36/37/38:Irritating to eyes, respiratory system and skin
34:Causes burns
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
11:Highly Flammable
Safety Statements:26-36-45-36/37/39-16
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
16:Keep away from sources of ignition - No smoking
RIDADR:UN 1325 4.1/PG 2
WGK Germany:3
HazardClass:4.1
PackingGroup:II
Hazard Note:Irritant
HS Code:29081000
PackingGroup:
II
Transport:
UN 1325
Specification:
?The 3,4-Difluorophenol, with the?CAS registry number 2713-33-9, is a kind of white to yellowish crystalline low melting solid. This chemical is usually applied in the liquid crystal materials, with the product categories including Fluorobenzene Series;Aromatic Phenols; Fluorobenzene; Phenol&Thiophenol&Mercaptan; Fluorine Compounds; Phenols; Fluorophenols; Organic Building Blocks; Oxygen Compounds. The physical properties of this chemical are as follows: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 24.39; (6)ACD/BCF (pH 7.4): 23.77; (7)ACD/KOC (pH 5.5): 342.38; (8)ACD/KOC (pH 7.4): 333.72; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 ; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 28.12 cm3; (15)Molar Volume: 96.2 cm3; (16)Polarizability: 11.14 ×10-24 cm3; (17)Surface Tension: 36.4 dyne/cm; (18)Density: 1.351 g/cm3; (19)Flash Point: 57.8 °C; (20)Enthalpy of Vaporization: 43.81 kJ/mol; (21)Boiling Point: 184.6 °C at 760 mmHg; (22)Vapour Pressure: 0.53 mmHg at 25°C; (23)Exact Mass: 130.023021 ; (24)MonoIsotopic Mass: 130.023021 ; (25)Topological Polar Surface Area: 20.2 ; (26)Heavy Atom Count: 9 ; (27)Complexity: 97.1. When you are dealing with this chemical, you should be much more cautious. For one thing, it is irritant to eyes, respiratory system and skin, which may also cause inflammation to the skin or other mucous membranes. For another thing, it is harmful which may cause damage to health. If by inhalation, in contact with skin and if swallowed, it will be dangerous. In addition, it is corrosive which may destroy living tissue on contact. Beside all these, it is highly flammable which may catch fire in contact with air, only needing brief contact with an ignition source, and it has a very low flash point or evolve highly flammable gases in contact with water.? Therefore, you should take the following instructions to protect yourself. Wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice and if in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) Besides, keep away from sources of ignition.? In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1O)F)F
(2)InChI: InChI=1S/C6H4F2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
(3)InChIKey: BNPWVUJOPCGHIK-UHFFFAOYSA-N?
Use and Manufacturing
Usage:
Intermediates of Liquid Crystals
Biomedical Effects and Toxicity
Therapeutic Uses:
Intermediates of Liquid Crystals
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