3-(chloromethyl)pentane

• ChemBase ID: 150965
• Molecular Formular: C6H13Cl
• Molecular Mass: 120.62042
• Monoisotopic Mass: 120.0705781
• SMILES: CCC(CC)CCl
• Canonical SMILES: CCC(CCl)CC
• InChI: InChI=1S/C6H13Cl/c1-3-6(4-2)5-7/h6H,3-5H2,1-2H3
• InChIKey: PQHNRODYYLFLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)pentane
• IUPAC Traditional name: pentane, 3-(chloromethyl)-
• Synonyms: 3-(Chloromethyl)pentane; 3-(氯甲基)戊烷

Database IDs

• CAS Number: 4737-41-1
• MDL Number: MFCD01321261
• PubChem SID: 24870644; 162245124
• PubChem CID: 107585

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9694552
• LogD (pH = 7.4): 2.9694552
• Log P: 2.9694552
• Molar Refractivity: 34.2585 cm^3
• Polarizability: 13.593906 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-128 °C/753 mmHg(lit.)
• Flash Point: 19 °C; 66.2 °F
• Density: 0.891 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.423(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• 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 1993 3/PG 2

Product Information

• Purity: 95%
• Linear Formula: (C2H5)2CHCH2Cl

DETAILS

Sigma Aldrich - 470163

Packaging
5, 25 mL in glass bottle