2-(cyanomethyl)benzonitrile

• ChemBase ID: 89318
• Molecular Formular: C9H6N2
• Molecular Mass: 142.15734
• Monoisotopic Mass: 142.0530982
• SMILES: N#CCc1c(cccc1)C#N
• Canonical SMILES: N#CCc1ccccc1C#N
• InChI: InChI=1S/C9H6N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5H2
• InChIKey: GKHSEDFDYXZGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanomethyl)benzonitrile
• IUPAC Traditional name: o-tolunitrile, α-cyano-
• Synonyms: 2-Cyanophenylacetonitrile; Homophthalonitrile; 2-(Cyanomethyl)benzonitrile; HOMOPHTHALONITRILE; α-Cyano-o-tolunitrile; 2-Cyanophenylacetonitrile; alpha-Cyano-o-tolunitrile; Homophthalonitrile; 2-Cyanobenzyl cyanide; α-氰基-邻苯乙腈; 高酞腈; 2-氰基苯乙腈; 高酞腈

Database IDs

• CAS Number: 3759-28-2
• EC Number: 223-167-3
• MDL Number: MFCD00001895
• Beilstein Number: 1940497
• PubChem SID: 24847359; 162076199
• PubChem CID: 77368

CALCULATED PROPERTIES

• Acid pKa: 12.37951
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5250391
• LogD (pH = 7.4): 1.5250347
• Log P: 1.5250392
• Molar Refractivity: 42.0665 cm^3
• Polarizability: 15.679381 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-79°C; 73-79°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• RTECS: XV0930000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-27-28-36/37/39; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; tech. 90%
• Linear Formula: NCC6H4CH2CN

DETAILS

MP Biomedicals - 05223027

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 118133

Packaging
25, 100 g in glass bottle