4-(propan-2-yl)benzonitrile

• ChemBase ID: 52470
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: C(#N)c1ccc(cc1)C(C)C
• Canonical SMILES: N#Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3
• InChIKey: YFDJCWXBKWRDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)benzonitrile
• IUPAC Traditional name: 4-isopropylbenzonitrile
• Synonyms: 4-Isopropylbenzonitrile; 4-Cyanocumene; 4-Isopropylbenzonitrile; 4-异丙基苯甲腈

Database IDs

• CAS Number: 13816-33-6
• EC Number: 237-492-3
• MDL Number: MFCD00052966
• Beilstein Number: 1932883
• PubChem SID: 162057233
• PubChem CID: 26289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.074351
• LogD (pH = 7.4): 3.074351
• Log P: 3.074351
• Molar Refractivity: 45.9704 cm^3
• Polarizability: 17.635494 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90°C/5mm; 88-90°C/5mm
• Refractive Index: 1.5180
• Hydrophobicity(logP): 3.002

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DI4650000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%