1-phenylcyclopropane-1-carbonitrile

• ChemBase ID: 82220
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: N#CC1(c2ccccc2)CC1
• Canonical SMILES: N#CC1(CC1)c1ccccc1
• InChI: InChI=1S/C10H9N/c11-8-10(6-7-10)9-4-2-1-3-5-9/h1-5H,6-7H2
• InChIKey: ZHFURHRJUWYDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylcyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-phenylcyclopropane-1-carbonitrile
• Synonyms: 1-Cyano-1-phenylcyclopropane; 1-Phenylcyclopropane-1-carbonitrile; 1-Phenyl-1-cyclopropanecarbonitrile; 1-Phenyl-1-cyclopropanecarbonitrile; 1-苯基-1-环丙基甲腈

Database IDs

• CAS Number: 935-44-4
• EC Number: 213-304-5
• MDL Number: MFCD00001270
• PubChem SID: 162069339
• PubChem CID: 70288

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3042176
• LogD (pH = 7.4): 2.3042176
• Log P: 2.3042176
• Molar Refractivity: 43.6182 cm^3
• Polarizability: 16.820011 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-137 °C/30 mmHg(lit.); 133-137°C/30mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1 g/mL at 25 °C(lit.); 1.00
• Refractive Index: 1.5390; n20/D 1.539(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H5C3H4CN