4-Cyano-3-methylbenzoic acid

HCID 10241099

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 73831-13-7
Standard SMILES: Cc1cc(C(=O)O)ccc1C#N
InChIKey: LTRYUAZFLOGRLJ-UHFFFAOYSA-N
Molecular formula: C9H7NO2
Average molar mass: 161.16 g/mol
Monoisotopic mass: 161.04767847

Names & identifiers

Preferred name: 4-Cyano-3-methylbenzoic acid
IUPAC: 4-cyano-3-methylbenzoic acid
English name: 4-cyano-3-methylbenzoic acid
Molecular formula: C9H7NO2
Molecular weight: 161.16

Names & synonyms

4-cyano-3-methylbenzoic acid73831-13-7DTXSID50437125RefChem:292224DTXCID00387949810-580-44-cyano-3-methyl-benzoic AcidMFCD14582961Benzoic acid, 4-cyano-3-methyl-4-Cyano-3-methylbenzoicAcid4Cyano-3methylbenzoic acid4-cyano-3methylbenzoic acid

Show more names

Benzoic acid, 3-methyl-4-cyano-

SCHEMBL996704AKOS015890316CS-W003864FC33067FS-3214AC-26320SY022969DB-074746

Database identifiers

CAS: 73831-13-7
PubChem CID: 10241099
DTXSID: DTXSID50437125
EC Number: 810-580-4
Nikkaji: J612.088A

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 61.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 228

Physicochemical properties

Melting point: 216 ℃ · 216℃
Boiling point: 349.1 · 349.1±30.0 °C(Predicted)
Density: 1.26 · 1.26
storage temp.: Sealed in dry,Room Temperature
form: Solid
pka: 3.61 · 3.61±0.10(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C9H7NO2/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,1H3,(H,11,12)
InChIKey: LTRYUAZFLOGRLJ-UHFFFAOYSA-N
SMILES: OC(C1=CC=C(C#N)C(C)=C1)=O
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H335-H332-H315-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312
HS Code: 2926907090 · 2926907090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2926907090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H302-H335-H332-H315-H319
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312

Chemistry & industry

Applications

Uses4-Cyano-3-methylbenzoic Acid is used as a reactant in the preparation of 5,6-dihydrobenzo[h]quinazolin-4(3H)-ones for the inhibition of group A streptococcal streptokinase expression.