2-bromo-3-chloroprop-1-ene

• ChemBase ID: 141124
• Molecular Formular: C3H4BrCl
• Molecular Mass: 155.42086
• Monoisotopic Mass: 153.91848981
• SMILES: C=C(CCl)Br
• Canonical SMILES: ClCC(=C)Br
• InChI: InChI=1S/C3H4BrCl/c1-3(4)2-5/h1-2H2
• InChIKey: LGQUWHWIEUSLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-chloroprop-1-ene
• IUPAC Traditional name: 2-bromo-3-chloroprop-1-ene
• Synonyms: 2-Brom-3-chlorpropen; 2-Bromo-3-chloropropene; 2-溴-3-氯丙烯

Database IDs

• CAS Number: 16400-63-8
• EC Number: 240-452-8
• MDL Number: MFCD00039364
• PubChem SID: 24885516; 162235359
• PubChem CID: 85400

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9687357
• LogD (pH = 7.4): 1.9687357
• Log P: 1.9687357
• Molar Refractivity: 28.0092 cm^3
• Polarizability: 10.786224 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-80 °C/450 mmHg
• Flash Point: 37 - 37 °C; 98.6 - 98.6 °F
• Density: 1.6343 g/mL at 25 °C
• Refractive Index: n20/D 1.5042

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H4BrCl

DETAILS

Sigma Aldrich - 679844

Packaging
1, 5 g in glass bottle