2-[4-(propan-2-yl)phenyl]acetonitrile

• ChemBase ID: 9964
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: N#CCc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CC#N)C
• InChI: InChI=1S/C11H13N/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,9H,7H2,1-2H3
• InChIKey: RIPHZOPMCRSGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]acetonitrile
• IUPAC Traditional name: 2-(4-isopropylphenyl)acetonitrile
• Synonyms: 4-Isopropylphenylacetonitrile; 2-(4-isopropylphenyl)acetonitrile; (4-isopropylphenyl)acetonitrile; 4-Isopropylphenylacetonitrile; 4-异丙基苯乙腈

Database IDs

• CAS Number: 4395-87-3
• EC Number: 000-000-0
• MDL Number: MFCD00040892
• Beilstein Number: 155941
• PubChem SID: 24879932; 160973271
• PubChem CID: 138222

CALCULATED PROPERTIES

• Acid pKa: 14.444635
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.913952
• LogD (pH = 7.4): 2.913952
• Log P: 2.913952
• Molar Refractivity: 50.5357 cm^3
• Polarizability: 19.3256 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150°C/25mm; 150°C/25mm; 85-90 °C/0.2 atm(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.96; 0.960; 0.960 g/mL at 25 °C(lit.)
• Refractive Index: 1.5120; n20/D 1.5125(lit.)
• Hydrophobicity(logP): 2.991

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 23-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 96%; 98%; 98+%; 99%
• Linear Formula: C6H4CH(CH3)2CH2CN

DETAILS

Sigma Aldrich - 563293

Packaging
5 g in glass bottle