2-[4-(cyanomethyl)phenyl]acetonitrile

• ChemBase ID: 107560
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: N#CCc1ccc(CC#N)cc1
• Canonical SMILES: N#CCc1ccc(cc1)CC#N
• InChI: InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2
• InChIKey: FUQCKESKNZBNOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyanomethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(cyanomethyl)phenyl]acetonitrile
• Synonyms: 1,4-Bis(cyanomethyl)benzene; p-Xylylene dicyanide; p-BENZENEDIACETONITRILE; 1,4-Phenylenediacetonitrile; 2,2'-(1,4-Phenylene)diacetonitrile; 1,4-亚苯基二乙睛; 1,4-苯二乙腈

Database IDs

• CAS Number: 622-75-3
• EC Number: 210-751-8
• MDL Number: MFCD00001923
• Beilstein Number: 1866157
• PubChem SID: 162093774; 24898316
• PubChem CID: 69327

CALCULATED PROPERTIES

• Acid pKa: 13.956275
• 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: 94-96 °C(lit.); 94-98°C

Safety Information

• 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: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331; H302-H312-H315-H319-H332-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%; 99%
• Linear Formula: C6H4(CH2CN)2

DETAILS

MP Biomedicals - 05204168

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P23806

Packaging
10 g in glass bottle