Methyl 3-cyanobenzoate

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 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

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.