6-bromohexanoyl chloride

• ChemBase ID: 140290
• Molecular Formular: C6H10BrClO
• Molecular Mass: 213.5
• Monoisotopic Mass: 211.96035462
• SMILES: C(CCC(=O)Cl)CCBr
• Canonical SMILES: BrCCCCCC(=O)Cl
• InChI: InChI=1S/C6H10BrClO/c7-5-3-1-2-4-6(8)9/h1-5H2
• InChIKey: HBPVGJGBRWIVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromohexanoyl chloride
• IUPAC Traditional name: 6-bromohexanoyl chloride
• Synonyms: 6-Bromocaproyl chloride; 6-Bromohexanoic acid chloride; 6-Bromohexanoyl chloride; 6-溴己酰氯

Database IDs

• CAS Number: 22809-37-6
• EC Number: 245-236-7
• MDL Number: MFCD00000761
• Beilstein Number: 1749739
• PubChem SID: 162234534; 24854112
• PubChem CID: 89848

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4476342
• LogD (pH = 7.4): 2.4476342
• Log P: 2.4476342
• Molar Refractivity: 42.8953 cm^3
• Polarizability: 16.61595 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/9mm; 130 °C/20 mmHg(lit.)
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.395 g/mL at 25 °C(lit.); 1.397
• Refractive Index: 1.4875; n20/D 1.486(lit.)

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: 14-34-36/37; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-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.

Product Information

• Purity: 97%
• Linear Formula: Br(CH2)5COCl

DETAILS

Sigma Aldrich - 235555

Packaging
10, 50 g in glass bottle