Methyl 4-(cyanomethyl)benzoate

HCID 848548

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Basic information

CAS: 76469-88-0
Standard SMILES: COC(=O)c1ccc(CC#N)cc1
InChIKey: XRZGMNGGCZTNGE-UHFFFAOYSA-N
Molecular formula: C10H9NO2
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.06332853

Names & identifiers

Preferred name: Methyl 4-(cyanomethyl)benzoate
IUPAC: methyl 4-(cyanomethyl)benzoate
English name: Methyl 4-(cyanomethyl)benzoate
Molecular formula: C10H9NO2
Molecular weight: 175.18

Names & synonyms

Methyl 4-(cyanomethyl)benzoate76469-88-0DTXSID00357248Benzoic acid, 4-(cyanomethyl)-, methyl esterRefChem:816022DTXCID10308307616-338-2628-586-94-(Cyanomethyl)benzoic Acid Methyl EsterMFCD00060695methyl p-cyanomethylbenzoate4-(carbomethoxy)phenylacetonitrile

Show more names

95.0%,(GC)Cholesterol Laurate >Fampridine Impurity 210Methyl α-Cyano-p-toluate5-Bromo-2-fluoroaniline >METHYL 4-(CYANOMETHYL)BENZOATEMethyl p-(CyanoMethyl)benzoate4-(4-Chlorobenzyl)pyridine >2-Bromoethyl Phenyl Sulfide >Methyl4-(Cyanomethyl)benzoate>

Methyl 4-(cyanomethyl)benzoate, 96%4-cyanomethyl-benzoic acid methyl esterZ2838622224-Cyanomethylbenzoic acid methyl esterMethyl 4-CyanomethylbenzoateFT-0618303A24724SCHEMBL378575

Database identifiers

CAS: 76469-88-0
PubChem CID: 848548
DTXSID: DTXSID00357248
EC Number: 616-338-2
Nikkaji: J502.665B

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 220

Physicochemical properties

Melting point: 55 · 55-58 °C(lit.)
Boiling point: 110 °C0.2 · 110 °C0.2 mm Hg(lit.)
Density: 1.141 · 1.141±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Gray to Brown
InChI: InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3
InChIKey: XRZGMNGGCZTNGE-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(CC#N)C=C1
CAS DataBase Reference: 76469 · 76469-88-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 412 · H412
Precautionary statements: 273 · P273-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2926907090 · 2926907090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 3 · Aquatic Chronic 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.