Basic information
- Name:
Methyl 3-cyanobenzoate
- CAS No.:
13531-48-1
- Molecular Structure:
- Formula:
- C9H7NO2
- Molecular Weight:
- 161.1574
- Synonyms:
- Benzoicacid, m-cyano-, methyl ester (7CI,8CI);3-(Methoxycarbonyl)benzonitrile;3-Cyanobenzoic acid methyl ester;
- Density:
- 1.18 g/cm3
- Melting Point:
- 58 °C
- Boiling Point:
- 267.2 °C at 760 mmHg
- Flash Point:
- 120 °C
- Appearance:
- White crystals
- Hazard Symbols:
Xn- Risk Codes:
- 20/21/22
- Safety Description:
- 22-26-36/37/39 Details
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Chemistry
IUPAC Name: Methyl 3-cyanobenzoate
Synonyms of Methyl 3-cyanobenzoate (CAS NO.13531-48-1): Benzoic acid, 3-cyano-, methyl ester
CAS NO: 13531-48-1
Molecular Formula: C9H7NO2
Molecular Weight: 161.16
Molecular Structure: 
H bond acceptors: 3
H bond donors: 0
Freely Rotating Bonds: 2
Polar Surface Area: 50.09 Å2
Index of Refraction: 1.535
Molar Refractivity: 42.43 cm3
Molar Volume: 136.2 cm3
Surface Tension: 47 dyne/cm
Density: 1.18 g/cm3
Flash Point: 120 °C
Enthalpy of Vaporization: 50.52 kJ/mol
Boiling Point: 267.2 °C at 760 mmHg
Vapour Pressure: 0.00826 mmHg at 25°C
Melting point: 59-61 °C
SMILES: N#Cc1cc(C(=O)OC)ccc1
InChI: InChI=1/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
InChIKey: XPBHWSMZTSSEJE-UHFFFAOYAU
Std. InChI: InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
Std. InChIKey: XPBHWSMZTSSEJE-UHFFFAOYSA-N
Product Categories of Methyl 3-cyanobenzoate (CAS NO.13531-48-1): Aromatic Esters
Safety Profile
Safety Information about
Hazard Codes: 
Xn
Risk Statements: 20/21/22
20/21/22: Harmful by inhalation, in contact with skin and if swallowed
Safety Statements: 22-26-36/37/39
22: Do not breathe dust
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39: Wear suitable protective clothing, gloves and eye/face protection
Specification
Storage: Store in a tightly closed container. Store in a cool, dry place.
Handling: Do not get in eyes, on skin, or on clothing. Do not ingest or inhale. Minimize dust generation and accumulation. Use only in a chemical fume hood.