2-[3-(cyanomethyl)phenyl]acetonitrile

• ChemBase ID: 145891
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: c1cc(cc(c1)CC#N)CC#N
• Canonical SMILES: N#CCc1cccc(c1)CC#N
• InChI: InChI=1S/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2
• InChIKey: GRPFZJNUYXIVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(cyanomethyl)phenyl]acetonitrile
• IUPAC Traditional name: acetonitrile, m-phenylenedi-
• Synonyms: 1,3-Phenylenediacetonitrile; 2,2'-(1,3-Phenylene)diacetonitrile; 1,3-Bis(cyanomethyl)benzene; m-Xylylene dicyanide; 1,3-苯二乙腈; 1,3-二苯乙腈

Database IDs

• CAS Number: 626-22-2
• EC Number: 210-936-3
• MDL Number: MFCD00001915
• Beilstein Number: 3240670
• PubChem SID: 24898313; 162240091
• PubChem CID: 69375

CALCULATED PROPERTIES

• Acid pKa: 13.879568
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3646401
• LogD (pH = 7.4): 1.36464
• Log P: 1.3646401
• Molar Refractivity: 46.6318 cm^3
• Polarizability: 17.370808 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-35 °C(lit.); 32-35°C
• Boiling Point: 169-171°C/25mm; 170 °C/25 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• RTECS: AM1780000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 23/24/25
• Safety Statements: 26-37/39; 36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331; H302 + H312 + H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H4(CH2CN)2

DETAILS

Sigma Aldrich - P23709

Packaging
5 g in glass bottle