4-bromophenyl chloroformate

• ChemBase ID: 145440
• Molecular Formular: C7H4BrClO2
• Molecular Mass: 235.46246
• Monoisotopic Mass: 233.90831905
• SMILES: c1cc(ccc1OC(=O)Cl)Br
• Canonical SMILES: ClC(=O)Oc1ccc(cc1)Br
• InChI: InChI=1S/C7H4BrClO2/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H
• InChIKey: IKMNJYGTSSQNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromophenyl chloroformate
• IUPAC Traditional name: 4-bromophenyl chloroformate
• Synonyms: 4-Bromophenyl chloroformate; 对溴氯甲酸苯酯

Database IDs

• CAS Number: 7693-44-9
• MDL Number: MFCD00013256
• PubChem SID: 24859741; 162239646
• PubChem CID: 5237736

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.355986
• LogD (pH = 7.4): 3.355986
• Log P: 3.355986
• Molar Refractivity: 45.5262 cm^3
• Polarizability: 17.821424 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118 °C/12 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.648 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5575(lit.)

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: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P301 + P310-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: 96%
• Linear Formula: ClCO2C6H4Br

DETAILS

Sigma Aldrich - 328707

Packaging
1, 5 g in glass bottle