octyl chloroformate

• ChemBase ID: 109673
• Molecular Formular: C9H17ClO2
• Molecular Mass: 192.68308
• Monoisotopic Mass: 192.09170746
• SMILES: CCCCCCCCOC(=O)Cl
• Canonical SMILES: CCCCCCCCOC(=O)Cl
• InChI: InChI=1S/C9H17ClO2/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3
• InChIKey: VFXVAXFIFHSGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl chloroformate
• IUPAC Traditional name: octyl chloroformate
• Synonyms: OCTYL CHLOROFORMATE; Octyl chloroformate; 氯甲酸辛酯

Database IDs

• CAS Number: 7452-59-7
• EC Number: 231-224-9
• MDL Number: MFCD00000652
• PubChem SID: 162088933; 24855239
• PubChem CID: 81956

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.031449
• LogD (pH = 7.4): 4.031449
• Log P: 4.031449
• Molar Refractivity: 50.4034 cm^3
• Polarizability: 19.964031 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91 °C/11 mmHg(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 0.984 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)
• Vapor Pressure: 0.39 psi ( 20 °C)

Safety Information

• 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: 97%
• Linear Formula: ClCO2(CH2)7CH3

DETAILS

MP Biomedicals - 05212141

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 252808

Packaging
5, 25 g in glass bottle