2-cyclohexylacetyl chloride

• ChemBase ID: 142651
• Molecular Formular: C8H13ClO
• Molecular Mass: 160.64122
• Monoisotopic Mass: 160.06549272
• SMILES: C1CCC(CC1)CC(=O)Cl
• Canonical SMILES: ClC(=O)CC1CCCCC1
• InChI: InChI=1S/C8H13ClO/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2
• InChIKey: VABYVFZVTIDNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylacetyl chloride
• IUPAC Traditional name: 2-cyclohexylacetyl chloride
• Synonyms: Cyclohexylacetyl chloride; 环己基乙酰氯

Database IDs

• CAS Number: 23860-35-7
• MDL Number: MFCD03424702
• PubChem SID: 24884120; 162236877
• PubChem CID: 2757989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6120877
• LogD (pH = 7.4): 2.6120877
• Log P: 2.6120877
• Molar Refractivity: 42.2795 cm^3
• Polarizability: 16.677502 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 187 °F(lit.)
• Flash Point: 177.8 °F; 81 °C
• Density: 1.047 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H13ClO

DETAILS

Sigma Aldrich - 655740

Packaging
5 g in glass bottle