2,3-dibromopropanoyl chloride

• ChemBase ID: 149006
• Molecular Formular: C3H3Br2ClO
• Molecular Mass: 250.31632
• Monoisotopic Mass: 247.8239164
• SMILES: C(C(C(=O)Cl)Br)Br
• Canonical SMILES: ClC(=O)C(CBr)Br
• InChI: InChI=1S/C3H3Br2ClO/c4-1-2(5)3(6)7/h2H,1H2
• InChIKey: HWKWYDXHMQQDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromopropanoyl chloride
• IUPAC Traditional name: 2,3-dibromopropanoyl chloride
• Synonyms: 2,3-dibromopropanoyl chloride; 2,3-Dibromopropionyl chloride; 2,3-二溴丙酰氯

Database IDs

• CAS Number: 18791-02-1
• EC Number: 242-575-2
• MDL Number: MFCD00000712
• Beilstein Number: 1749801
• PubChem SID: 162243175; 24858090
• PubChem CID: 86790

CALCULATED PROPERTIES

• Acid pKa: 16.90531
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0947645
• LogD (pH = 7.4): 2.0947645
• Log P: 2.0947645
• Molar Refractivity: 36.311 cm^3
• Polarizability: 14.473331 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 191-193 °C(lit.); 191-193°C
• Flash Point: 150.8 °F; 66 °C; 67°C(152.6°F)
• Density: 2.128 g/mL at 20 °C; 2.181; 2.181 g/mL at 25 °C(lit.)
• Refractive Index: 1.5420; n20/D 1.542(lit.); n20/D 1.546
• Hydrophobicity(logP): 1.396

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: UG6657500
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 20/22-34; 34-36/37
• Safety Statements: 23-26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H332-H314-H318-H227; H302-H314-H335
• GHS Precautionary statements: P210-P301+P310-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 3265 8/PG 2

Product Information

• Purity: ≥97.0% (AT); 95%; 97%
• Grade: purum
• Linear Formula: BrCH2CHBrCOCl

DETAILS

Sigma Aldrich - 300373

Packaging
5 g in glass bottle