1-chloro-4-methoxybut-2-yne

• ChemBase ID: 242827
• Molecular Formular: C5H7ClO
• Molecular Mass: 118.56148
• Monoisotopic Mass: 118.01854252
• SMILES: C(#CCOC)CCl
• Canonical SMILES: COCC#CCCl
• InChI: InChI=1S/C5H7ClO/c1-7-5-3-2-4-6/h4-5H2,1H3
• InChIKey: VTLCLYKXNBWOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methoxybut-2-yne
• IUPAC Traditional name: 1-chloro-4-methoxybut-2-yne
• Synonyms: 1-chloro-4-methoxybut-2-yne

Database IDs

• MDL Number: MFCD19232090
• PubChem SID: 164298737
• PubChem CID: 13208479

CALCULATED PROPERTIES

• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2628833
• LogD (pH = 7.4): 1.2628833
• Log P: 1.2628833
• Molar Refractivity: 30.9192 cm^3
• Polarizability: 11.393035 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.394

Product Information

• Purity: 95%