3-Cyano-4-methoxybenzoic acid

HCID 21990972CAS 117738-82-6

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(C(=O)O)cc1C#N
InChIKey: OTZHDJMZVQTSBJ-UHFFFAOYSA-N
Molecular formula: C9H7NO3
Average molar mass: 177.16 g/mol
Monoisotopic mass: 177.04259309

Names & identifiers

Preferred name: 3-Cyano-4-methoxybenzoic acid
IUPAC: 3-cyano-4-methoxybenzoic acid
English name: 3-CYANO-4-METHOXYBENZOIC ACID
Molecular formula: C9H7NO3
Molecular weight: 177.16

Names & synonyms

3-CYANO-4-METHOXYBENZOIC ACID117738-82-6DTXSID60621275RefChem:500603DTXCID90572029112-718-2Benzoic acid, 3-cyano-4-methoxy-MFCD092718263-cyano-4-methoxybenzoicacid3-cyano-4-methoxy-benzoic acidSCHEMBL1419879OTZHDJMZVQTSBJ-UHFFFAOYSA-N

Show more names

3-cyano-4-methoxybenzoic acid - [C81537]

XH1252AKOS006331623BENZOIC ACID,3-CYANO-4-METHOXY-BS-19487FC150759SY322842DB-262267CS-0132506

Database identifiers

CAS: 117738-82-6
PubChem CID: 21990972
DTXSID: DTXSID60621275
EC Number: 112-718-2

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 70.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 242

Physicochemical properties

Boiling point: 362.6 · 362.6±27.0 °C(Predicted)
Density: 1.32 · 1.32
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 3.91 · 3.91±0.10(Predicted)
color: White to off-white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Safety data

hs_code: 2926907090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3-Cyano-4-methoxybenzoic Acid is an intermediate used to prepare benzo[d]azepine derivatives as antagonists and/or inverse agonists of the histamine H3 receptor for the treatment of neurological disorders.