butyl 2-chloroacetate

• ChemBase ID: 82577
• Molecular Formular: C6H11ClO2
• Molecular Mass: 150.60334
• Monoisotopic Mass: 150.04475727
• SMILES: O=C(OCCCC)CCl
• Canonical SMILES: CCCCOC(=O)CCl
• InChI: InChI=1S/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3
• InChIKey: YJRGMUWRPCPLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-chloroacetate
• IUPAC Traditional name: butyl 2-chloroacetate
• Synonyms: Butyl 2-chloroacetate

Database IDs

• CAS Number: 590-02-3
• MDL Number: MFCD00018925
• PubChem SID: 162069696
• PubChem CID: 11530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7837912
• LogD (pH = 7.4): 1.7837912
• Log P: 1.7837912
• Molar Refractivity: 36.0396 cm^3
• Polarizability: 14.433568 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.882

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: null%