4-bromobutanoyl chloride

• ChemBase ID: 148439
• Molecular Formular: C4H6BrClO
• Molecular Mass: 185.44684
• Monoisotopic Mass: 183.92905449
• SMILES: C(CC(=O)Cl)CBr
• Canonical SMILES: BrCCCC(=O)Cl
• InChI: InChI=1S/C4H6BrClO/c5-3-1-2-4(6)7/h1-3H2
• InChIKey: LRTRXDSAJLSRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobutanoyl chloride
• IUPAC Traditional name: 4-bromobutanoyl chloride
• Synonyms: 4-Bromobutyryl chloride; 4-溴丁酰氯

Database IDs

• CAS Number: 927-58-2
• EC Number: 213-154-0
• MDL Number: MFCD00000753
• Beilstein Number: 1743026
• PubChem SID: 24850127; 162242615; 24855170
• PubChem CID: 70225

CALCULATED PROPERTIES

• Acid pKa: 19.54739
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.558497
• LogD (pH = 7.4): 1.558497
• Log P: 1.558497
• Molar Refractivity: 33.6933 cm^3
• Polarizability: 13.056676 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101 °C/37 mmHg(lit.); 102-103°C/40mm
• Flash Point: 195.8 °F; 91 °C; 91°C(195°F)
• Density: 1.60 g/mL at 20 °C; 1.600; 1.602 g/mL at 25 °C(lit.)
• Refractive Index: 1.4920; n20/D 1.492(lit.); n20/D 1.493

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-34; 14-34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H227; H314-H335
• GHS Precautionary statements: P210-P260-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
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: BrCH2CH2CH2COCl

DETAILS

Sigma Aldrich - 251933

Packaging
5, 25 g in glass bottle