4-chlorobutanoyl chloride

• ChemBase ID: 89768
• Molecular Formular: C4H6Cl2O
• Molecular Mass: 140.99584
• Monoisotopic Mass: 139.97957017
• SMILES: ClCCCC(=O)Cl
• Canonical SMILES: ClCCCC(=O)Cl
• InChI: InChI=1S/C4H6Cl2O/c5-3-1-2-4(6)7/h1-3H2
• InChIKey: CDIIZULDSLKBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobutanoyl chloride
• IUPAC Traditional name: butanoyl chloride, 4-chloro-
• Synonyms: 4-chlorobutanoyl chloride; 4-Chlorobutyryl chloride; 4-Chlorobutyryl chloride; 4-Chlorobutanoyl chloride 98%; 4-氯丁酰氯

Database IDs

• CAS Number: 4635-59-0
• EC Number: 225-059-1
• MDL Number: MFCD00000754
• Beilstein Number: 773860
• PubChem SID: 24892331; 24854412; 162076624; 24861217
• PubChem CID: 78370

CALCULATED PROPERTIES

• Acid pKa: 19.260254
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3730017
• LogD (pH = 7.4): 1.3730017
• Log P: 1.3730017
• Molar Refractivity: 30.7098 cm^3
• Polarizability: 11.992622 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -49°C; -49°C
• Boiling Point: 173-174 °C(lit.); 173-174°C; 68-70°C/12mm
• Flash Point: 185 °F; 72°C; 85 °C; 85°C(185°F)
• Auto Ignition Point: 824 °F
• Density: 1.257 g/mL at 20 °C; 1.258; 1.26; 1.26 g/mL at 25 °C(lit.)
• Refractive Index: 1.461; 1.4610; n20/D 1.461(lit.); n20/D 1.462
• Vapor Pressure: 3 mmHg ( 20 °C)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Corrosive/Moisture Sensitive/Lachrymatory/Store under Argon
• RTECS: EM1406000
• European Hazard Symbols: Toxic (T)
• UN Number: 3390; UN2927
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 1; II
• Risk Statements: 22-23-29-35; 22-23-35
• Safety Statements: 23-26-36/37/39-45; 26-28-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H330-H314-H318-H227; H302-H314-H330
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P260-P280-P284-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 3390 6.1/PG 1

Product Information

• Purity: ≥98.0% (GC); 95%; 98%; 99%
• Grade: purum; technical grade
• Linear Formula: Cl(CH2)3COCl

DETAILS

Sigma Aldrich - 343935

Packaging
250 mL in glass bottle

Sigma Aldrich - C30604

Packaging
5, 100, 500 g in glass bottle