1-chloro-2-methylbutane

• ChemBase ID: 148238
• Molecular Formular: C5H11Cl
• Molecular Mass: 106.59384
• Monoisotopic Mass: 106.05492803
• SMILES: CCC(C)CCl
• Canonical SMILES: CCC(CCl)C
• InChI: InChI=1S/C5H11Cl/c1-3-5(2)4-6/h5H,3-4H2,1-2H3
• InChIKey: IWAKWOFEHSYKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methylbutane
• IUPAC Traditional name: 1-chloro-2-methylbutane
• Synonyms: 1-Chloro-2-methylbutane; 1-chloro-2-methylbutane; 1-氯-2-甲基丁烷

Database IDs

• CAS Number: 616-13-7
• EC Number: 210-466-9
• MDL Number: MFCD00039366
• PubChem SID: 162242414; 24870895
• PubChem CID: 12015

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5248866
• LogD (pH = 7.4): 2.5248866
• Log P: 2.5248866
• Molar Refractivity: 29.6575 cm^3
• Polarizability: 11.753333 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Boiling Point: 100 °C/750 mmHg(lit.)
• Flash Point: 0 °C; 32 °F
• Density: 0.886 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.412(lit.)
• Hydrophobicity(logP): 2.922

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1107
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1107 3/PG 2

Product Information

• Purity: 95%; 96%
• Linear Formula: C2H5CH(CH3)CH2Cl

DETAILS

Sigma Aldrich - 473324

Packaging
50 mL in glass bottle