methyl 4-cyanobenzoate

• ChemBase ID: 69661
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C(=O)(c1ccc(cc1)C#N)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3
• InChIKey: KKZMIDYKRKGJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyanobenzoate
• IUPAC Traditional name: methyl 4-cyanobenzoate
• Synonyms: 4-Cyanobenzoic acid methyl ester; Methyl 4-cyanobenzoate; p-Cyanobenzoic Acid Methyl Ester; Methyl p-Cyanobenzoate; Methyl 4-cyanobenzoate; 4-(Methoxycarbonyl)benzonitrile; Methyl 4-cyanobenzoate 98%; 对氰基苯甲酸甲酯; 4-氰基苯甲酸甲酯

Database IDs

• CAS Number: 1129-35-7
• EC Number: 214-443-4
• MDL Number: MFCD00001823
• Beilstein Number: 1866980
• PubChem SID: 162035387; 24853823
• PubChem CID: 70791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.832819
• LogD (pH = 7.4): 1.832819
• Log P: 1.832819
• Molar Refractivity: 43.8049 cm^3
• Polarizability: 16.583359 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C; 65-67 °C(lit.); 65-69 °C; 65-69°C; 65-69°C
• Boiling Point: 142-144 °C/12 mmHg(lit.); 142-144°C/12mm; 142-144°C/12mm
• Hydrophobicity(logP): 1.544

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (GC); 95%; 95+%; 97%; 99%
• Grade: purum
• Linear Formula: NCC6H4CO2CH3

DETAILS

Sigma Aldrich - 230634

Packaging
5, 25 g in glass bottle