3-bromopropanoyl chloride

• ChemBase ID: 123418
• Molecular Formular: C3H4BrClO
• Molecular Mass: 171.42026
• Monoisotopic Mass: 169.91340443
• SMILES: C(=O)(CCBr)Cl
• Canonical SMILES: ClC(=O)CCBr
• InChI: InChI=1S/C3H4BrClO/c4-2-1-3(5)6/h1-2H2
• InChIKey: IHBVNSPHKMCPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopropanoyl chloride
• IUPAC Traditional name: 3-bromopropanoyl chloride
• Synonyms: 3-bromopropanoyl chloride; 3-Bromopropionyl chloride; 3-溴丙酰氯

Database IDs

• CAS Number: 15486-96-1
• EC Number: 239-515-2
• MDL Number: MFCD00000746
• PubChem SID: 24848528; 162217771
• PubChem CID: 84944

CALCULATED PROPERTIES

• Acid pKa: 18.906792
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2698357
• LogD (pH = 7.4): 1.2698357
• Log P: 1.2698357
• Molar Refractivity: 28.9383 cm^3
• Polarizability: 11.2970295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-57 °C/17 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.701 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.49(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 23-26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: 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
• Storage Temperature: 2-8°C

Product Information

• Grade: technical grade
• Linear Formula: BrCH2CH2COCl

DETAILS

Sigma Aldrich - 142514

Packaging
25, 100 g in glass bottle