4-(3-chloropropoxy)benzonitrile

• ChemBase ID: 256649
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: N#Cc1ccc(cc1)OCCCCl
• Canonical SMILES: ClCCCOc1ccc(cc1)C#N
• InChI: InChI=1S/C10H10ClNO/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5H,1,6-7H2
• InChIKey: FDDVVDQBDFMXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloropropoxy)benzonitrile
• IUPAC Traditional name: 4-(3-chloropropoxy)benzonitrile
• Synonyms: 4-(3-chloropropoxy)benzonitrile

Database IDs

• MDL Number: MFCD09735786
• PubChem SID: 164312559
• PubChem CID: 12685614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3961203
• LogD (pH = 7.4): 2.3961203
• Log P: 2.3961203
• Molar Refractivity: 52.4515 cm^3
• Polarizability: 20.180464 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.74

Product Information

• Purity: 95%