1-chloro-3-methylbutane

• ChemBase ID: 302240
• Molecular Formular: C5H11Cl
• Molecular Mass: 106.59384
• Monoisotopic Mass: 106.05492803
• SMILES: CC(C)CCCl
• Canonical SMILES: ClCCC(C)C
• InChI: InChI=1S/C5H11Cl/c1-5(2)3-4-6/h5H,3-4H2,1-2H3
• InChIKey: CZHLPWNZCJEPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-methylbutane
• IUPAC Traditional name: butane, 1-chloro-3-methyl-
• Synonyms: Isoamyl chloride; Isopentyl chloride; 1-Chloro-3-methylbutane; 1-氯-3-甲基丁烷

Database IDs

• CAS Number: 107-84-6
• EC Number: 203-525-5
• MDL Number: MFCD00013693
• Beilstein Number: 1730988
• Merck Index: 145116

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4469328
• LogD (pH = 7.4): 2.4469328
• Log P: 2.4469328
• Molar Refractivity: 29.7345 cm^3
• Polarizability: 11.753254 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -104°C
• Boiling Point: 99-100°C
• Flash Point: 16°C(60°F)
• Density: 0.880
• Refractive Index: 1.4090

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1107
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%