2-[2-(cyanomethyl)phenyl]acetonitrile

• ChemBase ID: 107227
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: N#CCc1ccccc1CC#N
• Canonical SMILES: N#CCc1ccccc1CC#N
• InChI: InChI=1S/C10H8N2/c11-7-5-9-3-1-2-4-10(9)6-8-12/h1-4H,5-6H2
• InChIKey: FWPFXBANOKKNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyanomethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-(cyanomethyl)phenyl]acetonitrile
• Synonyms: o-BENZENDIACETONITRILE; 2-[2-(cyanomethyl)phenyl]acetonitrile; 2,2'-(1,2-Phenylene)diacetonitrile; 1,2-Phenylenediacetonitrile; 1,2-Bis(cyanomethyl)benzene; o-Xylylene dicyanide; o-Phenylenediacetonitrile; 1,2-苯二乙腈; 1,2-双(氰甲基)苯; 1,2-苯二乙腈; 邻苯二乙腈

Database IDs

• CAS Number: 613-73-0
• EC Number: 210-351-3
• MDL Number: MFCD00001905
• Beilstein Number: 510075
• PubChem SID: 162093438; 24890199; 24898312
• PubChem CID: 69180

CALCULATED PROPERTIES

• Acid pKa: 13.722731
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3646401
• LogD (pH = 7.4): 1.3646399
• Log P: 1.3646401
• Molar Refractivity: 46.6318 cm^3
• Polarizability: 17.37081 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59 °C; 57-59 °C(lit.); 57-61°C
• Hydrophobicity(logP): 0.936

Safety Information

• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 23/24/25
• Safety Statements: 36/37; 36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331; H302 + H312 + H332
• GHS Precautionary statements: P280; P280H-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 95%; 95+%; 98%; 99%
• Grade: purum
• Linear Formula: C6H4(CH2CN)2

DETAILS

MP Biomedicals - 05202986

MP Biomedicals Rare Chemical collection