2-bromopropanoyl chloride

• ChemBase ID: 88526
• Molecular Formular: C3H4BrClO
• Molecular Mass: 171.42026
• Monoisotopic Mass: 169.91340443
• SMILES: O=C(Cl)C(C)Br
• Canonical SMILES: CC(C(=O)Cl)Br
• InChI: InChI=1S/C3H4BrClO/c1-2(4)3(5)6/h2H,1H3
• InChIKey: OZGMODDEIHYPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopropanoyl chloride
• IUPAC Traditional name: 2-bromo-propionyl chloride
• Synonyms: α-BROMOPROPIONYL CHLORIDE; 2-Bromopropionyl chloride; 2-Bromopropionyl chloride; 2-Bromopropanoyl chloride; 2-溴丙酰氯

Database IDs

• CAS Number: 7148-74-5
• EC Number: 230-466-2
• MDL Number: MFCD00000711
• Beilstein Number: 773800
• PubChem SID: 162075467; 24848748
• PubChem CID: 97980

CALCULATED PROPERTIES

• Acid pKa: 17.885696
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6015873
• LogD (pH = 7.4): 1.6015873
• Log P: 1.6015873
• Molar Refractivity: 28.7328 cm^3
• Polarizability: 11.303359 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131-133 °C(lit.); 131-133°C; 131-133°C
• Flash Point: 123.8 °F; 51 °C; 51°C; 51°C(125°F)
• Density: 1.7 g/mL at 25 °C(lit.); 1.700
• Refractive Index: 1.4780; n20/D 1.477(lit.)

Safety Information

• Storage Warning: Corrosive/Flammable/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34; 10-34-36/37
• Safety Statements: 16-26-27-36/37/39-45; 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314-H335; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 2920 8/PG 2

Product Information

• Purity: 98%
• Grade: technical grade
• Linear Formula: CH3CHBrCOCl

DETAILS

MP Biomedicals - 05222900

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 145807

Packaging
10, 50 g in glass bottle