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Chemical Product CAS:552-16-92-Nitrobenzoic Acid

CAS:552-16-9
2-Nitrobenzoic Acid

  • CAS No:

    552-16-9
  • Name:

    2-Nitrobenzoic Acid
  • Molecular Formula:

    C7H5NO4
  • Molecular Weight:

    167.12
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2-Nitrobenzoic Acid ( CASNO:552-16-9 )

Identification and Related Records
Name:
2-Nitrobenzoic Acid
CAS Registry number:
552-16-9
Synonyms:
Benzoicacid, o-nitro- (8CI)
2-Nitrobenzoic acid
NSC 9576
o-Carboxynitrobenzene
o-Nitrobenzoic acid
EINECS(EC#):
209-004-9
Molecular Formula:
C7H5NO4
Molecular Weight:
167.12
Inchi:
InChI=1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
Canonical SMILES:
C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]
Chemical and Physical Properties
Appearance:
off-white powder
Density:
1.468g/cm3
Melting Point:
141-148℃
Boiling Point:
340.7°Cat760mmHg
Flash Point:
157.5°C
Water:
6.8 g/L
Solubilities:
6.8 g/L
Stability:
Stable. Incompatible with strong oxidizing agents, strong bases.
HS Code:
29163900
Storage temp:
Store at RT.
Computed Properties:
Molecular Weight:167.1189 [g/mol]
Molecular Formula:C7H5NO4
XLogP3:1.5
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:1
Exact Mass:167.021858
MonoIsotopic Mass:167.021858
Topological Polar Surface Area:83.1
Heavy Atom Count:12
Formal Charge:0
Complexity:198
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:4
Feature 3D Anion Count:2
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:1
Safety and Handling
Hazard Codes:
Xn:Harmful;
Risk Statements:
R22;R36/37/38;R68
Safety Statements:
S26;S36/37/39
Safety:
Hazard Codes: IrritantXi, HarmfulXn
Risk Statements: 36/37/38-68-22
R36/37/38: Irritating to eyes, respiratory system and skin 
R68: Possible risk of irreversible effects 
R22: Harmful if swallowed
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection
WGK Germany: 3
RTECS: DH5050000
HS Code: 29163900
PackingGroup:
Z01
Transport:
无资料 
Specification:
 2-Nitrobenzoic Acid (CAS NO.552-16-9) is also called AI3-08821 ; CCRIS 2334 ; o-Carboxynitrobenzene ; o-Nitrobenzoic acid ; Benzoic acid, 2-nitro- ; Benzoic acid, o-nitro- ; o-Nitrobenzoic acid . 2-Nitrobenzoic Acid (CAS NO.552-16-9) is soluble in ethanol, ethyl ether, acetone, methanol, soluble in water and chloroform, very slightly soluble in benzene and carbon disulfide. 2-Nitrobenzoic acid is incompatible with strong oxidizing agents. Also incompatible with strong bases. May react with cyanides. When 2-Nitrobenzoic acid is heated to decomposition it emits very toxic fumes. Flash point data concerning 2-Nitrobenzoic acid are not available, however, 2-Nitrobenzoic acid is probably combustible.
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