2-bromoethyl chloroformate

• ChemBase ID: 148863
• Molecular Formular: C3H4BrClO2
• Molecular Mass: 187.41966
• Monoisotopic Mass: 185.90831905
• SMILES: C(CBr)OC(=O)Cl
• Canonical SMILES: ClC(=O)OCCBr
• InChI: InChI=1S/C3H4BrClO2/c4-1-2-7-3(5)6/h1-2H2
• InChIKey: ZLCKDYMZBZNBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoethyl chloroformate
• IUPAC Traditional name: 2-bromoethyl chloroformate
• Synonyms: (2-Bromoethyl) chloroformate; 氯甲酸-2-溴乙酯

Database IDs

• CAS Number: 4801-27-8
• EC Number: 225-361-3
• MDL Number: MFCD00000645
• Beilstein Number: 906849
• PubChem SID: 24862946; 162243035
• PubChem CID: 78528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7792602
• LogD (pH = 7.4): 1.7792602
• Log P: 1.7792602
• Molar Refractivity: 30.4526 cm^3
• Polarizability: 12.123088 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 143.6 °F; 62 °C
• Density: 1.749 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3277
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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 3277 6.1/PG 2

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: ClCOOCH2CH2Br

DETAILS

Sigma Aldrich - 368970

Packaging
5, 25 g in glass bottle