Benzoic acid, 3-cyano-, methyl ester (HCID 83554)

Overview

Methyl 3-cyanobenzoate is a benzoate ester.

Names & identifiers

Preferred name: Benzoic acid, 3-cyano-, methyl ester
IUPAC: methyl 3-cyanobenzoate
English name: Methyl 3-cyanobenzoate
Molecular formula: C9H7NO2
Molecular weight: 161.16

Names & synonyms

methyl 3-cyanobenzoateBenzoic acid, 3-cyano-, methyl esterMethyl m-cyanobenzoateDTXSID4065521RefChem:118401DTXCID5034307620-003-6InChI=1/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H13531-48-13-Cyanobenzoic acid methyl esterMFCD00220156methyl-3-cyanobenzoate

Show more names

RARECHEM AL BF 0051Mehyl3-Cyanobenzaldehyde2,7-Naphthyridin-1(6H)-oneMethyl 3-cyanobenzoate, 95+%3-cyano-benzoicacimethylester3-Cyanobenzok Acid Methyl Ester

3-cyano-benzoic acid methyl esterMETHYL3-CYANOBENZOATEMethyl 3-Cyanobenzoate; Methyl m-Cyanobenzoate; m-Cyanobenzoic Acid Methyl Ester; 3-(Methoxycarbonyl)benzonitrile;SCHEMBL600403-CN-C6H4-COOCH3orb3030454SCHEMBL4286586SCHEMBL4292695

Database identifiers

CAS: 13531-48-1
PubChem CID: 83554
DTXSID: DTXSID4065521
ChEBI: CHEBI:194897
UNII: T4FQ47T45F
EC Number: 620-003-6
Nikkaji: J378.587D

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 216

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 58 °C · 58 °C
Boiling point: 267.2 · 267.2±23.0 °C(Predicted)
Density: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: White to Off-White
InChI: InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
InChIKey: XPBHWSMZTSSEJE-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(C#N)=C1
LogP: 1.82 · 1.82
CAS DataBase Reference: 13531 · 13531-48-1(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-CN-C6H4-COOCH3(13531-48-1)
EPA Substance Registry System: 3 · Benzoic acid, 3-cyano-, methyl ester (13531-48-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 22 · 22-26-36/37/39
RIDADR: 3439 · UN3439
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
HS Code: 2916399090 · 2916399090
REACH Registrations: Active
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 14-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27433

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

tsca: TSCA listed
ridadr: UN3439
hs_code: 2916399090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-26-36/37/39
hazard_class: 6.1
Hazard statements: H302-H315-H319-H332-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 3-cyano-, methyl ester: INACTIVE

Applications · 1 item

Uses3-Cyanobenzoic Acid Methyl Ester, is an intermediate for the synthesis of 3-Carbamoylbenzoic Acid Derivatives as Inhibitors of Human Apurinic/Apyrimidinic Endonuclease 1 (APE1). It can also be used for the preparation of 3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic Acid Sodium Salt (F596070).