1,1-dichlorobutane

• ChemBase ID: 108041
• Molecular Formular: C4H8Cl2
• Molecular Mass: 127.01232
• Monoisotopic Mass: 126.00030562
• SMILES: CCCC(Cl)Cl
• Canonical SMILES: CCCC(Cl)Cl
• InChI: InChI=1S/C4H8Cl2/c1-2-3-4(5)6/h4H,2-3H2,1H3
• InChIKey: SEQRDAAUNCRFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichlorobutane
• IUPAC Traditional name: 1,1-dichlorobutane
• Synonyms: 1,1-DICHLOROBUTANE

Database IDs

• CAS Number: 541-33-3
• EC Number: 208-775-9
• PubChem SID: 162095464
• PubChem CID: 10926

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5999126
• LogD (pH = 7.4): 2.5999126
• Log P: 2.5999126
• Molar Refractivity: 30.3504 cm^3
• Polarizability: 11.803939 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EJ7640000
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05205850

MP Biomedicals Rare Chemical collection