5-bromopentanoyl chloride

• ChemBase ID: 78352
• Molecular Formular: C5H8BrClO
• Molecular Mass: 199.47342
• Monoisotopic Mass: 197.94470456
• SMILES: O=C(Cl)CCCCBr
• Canonical SMILES: BrCCCCC(=O)Cl
• InChI: InChI=1S/C5H8BrClO/c6-4-2-1-3-5(7)8/h1-4H2
• InChIKey: OKRUMSWHDWKGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopentanoyl chloride
• IUPAC Traditional name: 5-bromopentanoyl chloride
• Synonyms: 5-Bromovaleryl chloride; 5-Bromopentanoyl chloride; 5-Bromovaleryl chloride; 5-Bromopentanoyl chloride 98%; 5-Bromovaleryl chloride; 5-BroMovalerylchloride; 5-bromopentanoyl chloride; 5-溴戊酰氯

Database IDs

• CAS Number: 4509-90-4
• MDL Number: MFCD00013660
• PubChem SID: 162043121; 24859951
• PubChem CID: 521173

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0030656
• LogD (pH = 7.4): 2.0030656
• Log P: 2.0030656
• Molar Refractivity: 38.2943 cm^3
• Polarizability: 14.830806 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118 °C/33 mmHg(lit.); 116-118°C/33mm; 43-45°C/0.2mm
• Flash Point: 107 °C; 107°C; 224.6 °F
• Density: 1.49 g/mL at 25 °C(lit.); 1.490
• Refractive Index: 1.4920; n20/D 1.492(lit.)
• Hydrophobicity(logP): 1.571

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon; 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: 34; 34-36/37
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• 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

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: Br(CH2)4COCl

DETAILS

Sigma Aldrich - 331317

Packaging
5, 25 g in glass bottle