hexyl chloroformate

• ChemBase ID: 87208
• Molecular Formular: C7H13ClO2
• Molecular Mass: 164.62992
• Monoisotopic Mass: 164.06040734
• SMILES: O(CCCCCC)C(=O)Cl
• Canonical SMILES: CCCCCCOC(=O)Cl
• InChI: InChI=1S/C7H13ClO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3
• InChIKey: KIWBRXCOTCXSSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl chloroformate; chloro(hexyloxy)methanone
• IUPAC Traditional name: hexyl chloroformate; chloro(hexyloxy)methanone
• Synonyms: Hexyl carbonochloridoate; Hexyl chloroformate 97%; Hexyl carbonochloridate; Hexyl chloroformate; 氯甲酸正己酯

Database IDs

• CAS Number: 6092-54-2
• EC Number: 228-036-4
• MDL Number: MFCD00000651
• PubChem SID: 24855236; 162074324
• PubChem CID: 22466

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1423113
• LogD (pH = 7.4): 3.1423113
• Log P: 3.1423113
• Molar Refractivity: 41.2014 cm^3
• Polarizability: 16.303886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-61 °C/7 mmHg(lit.); 78°C/18mm
• Flash Point: 143.6 °F; 61°C; 62 °C
• Density: 1.007 g/mL at 25 °C(lit.); 1.01
• Refractive Index: n20/D 1.424(lit.)
• Vapor Pressure: 0.06 psi ( 20 °C)

Safety Information

• Storage Warning: Toxic/Corrosive/Moisture Sensitive/Keep Cold
• European Hazard Symbols: Toxic (T)
• UN Number: 3277
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-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 3277 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Linear Formula: ClCO2(CH2)5CH3

DETAILS

Sigma Aldrich - 252778

Packaging
5, 25 g in glass bottle