CAS 1129-35-7 Methyl 4-cyanobenzoate (HCID 70791)

Substructure search Find similar structures

Basic information

CAS: 1129-35-7
Standard SMILES: COC(=O)c1ccc(C#N)cc1
InChIKey: KKZMIDYKRKGJHG-UHFFFAOYSA-N
Molecular formula: C9H7NO2
Average molar mass: 161.16 g/mol
Monoisotopic mass: 161.04767846

Names & identifiers

Preferred name: Methyl 4-cyanobenzoate
IUPAC: methyl 4-cyanobenzoate
English name: Methyl 4-cyanobenzoate
Molecular formula: C9H7NO2
Molecular weight: 161.16

Names & synonyms

Methyl 4-cyanobenzoate1129-35-74-Cyanobenzoic acid methyl esterBenzoic acid, 4-cyano-, methyl esterMethyl p-cyanobenzoate4-(Methoxycarbonyl)benzonitrilep-Cyanobenzoic acid methyl esterF8FMS7O8XGBenzoic acid, p-cyano-, methyl esterEINECS 214-443-4DTXSID9022150RefChem:816382

Show more names

RARECHEM AL BF 0074SPECS AC-907/25014377Methy-4-cyanobenzoateMethyl-4-CyanobenoateLABOTEST-BB LT00159784Methyle4-cyanobenzoateMesocyanobenzoaldehydeMethyl4-Cyanobenzoate>

DTXCID902150214-443-4MFCD00001823methyl-4-cyanobenzoate4-cyano-benzoic acid methyl esterSCHEMBL73934-CYAN-BENZOIC ACID-METHYL ESTERTS-02142

Database identifiers

CAS: 1129-35-7
PubChem CID: 70791
DTXSID: DTXSID9022150
UNII: F8FMS7O8XG
EC Number: 214-443-4
Nikkaji: J41.149C

Properties

Computed structural properties

XLogP: 2
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: 208

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 65 · 65-67 °C(lit.)
Boiling point: 142 · 142-144 °C12 mm Hg(lit.)
Density: 1.248 · 1.2480 (rough estimate)
refractive index: 1.505 · 1.5050 (estimate)
Flash point: 142 · 142-144°C/12mm
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, Ethyl Acetate
form: Crystalline Powder
color: White to off-white
Water Solubility: Insoluble in water. Soluble in chloroform and ethyl acetate.
BRN: 1866980 · 1866980
InChI: 1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzoic acid, 4-cyano-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (12.5%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_note: Harmful
safety_code: 22-24/25-60-36/37-26-9
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302+H312+H332-H301-H311-H315-H319-H332-H335
Precautionary statements

Chemistry & industry

Applications

DescriptionMethyl 4-cyanobenzoate, which is 4-cyanobenzoic acid or its methyl ester, is an intermediate used in various applications, such as pharmaceuticals, pesticides, precursors of liquid crystals, and/or functional polymer monomers.

UsesMethyl 4-Cyanobenzoate (cas# 1129-35-7) is a compound useful in organic synthesis.