butanoyl chloride

• ChemBase ID: 123360
• Molecular Formular: C4H7ClO
• Molecular Mass: 106.55078
• Monoisotopic Mass: 106.01854252
• SMILES: C(=O)(Cl)CCC
• Canonical SMILES: CCCC(=O)Cl
• InChI: InChI=1S/C4H7ClO/c1-2-3-4(5)6/h2-3H2,1H3
• InChIKey: DVECBJCOGJRVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butanoyl chloride
• IUPAC Traditional name: butyryl chloride
• Synonyms: Butanoyl chloride; Butyryl chloride; butyryl chloride; n-Butyryl chloride; C-4 Acyl halide; Butyrylchloride; 丁酰氯

Database IDs

• CAS Number: 141-75-3
• EC Number: 205-498-5
• MDL Number: MFCD00000752
• Beilstein Number: 605395
• Merck Index: 141598
• PubChem SID: 24846927; 24854165; 24851581; 162217713
• PubChem CID: 8855
• Chemspider ID: 8523
• Wikipedia Title: Butyryl_chloride

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4550885
• LogD (pH = 7.4): 1.4550885
• Log P: 1.4550885
• Molar Refractivity: 25.7301 cm^3
• Polarizability: 10.073956 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless to light yellow liquid
• Melting Point: -89 °C; -89 °C(lit.); -89°C
• Boiling Point: 101-102°C; 102 °C; 102 °C(lit.)
• Flash Point: 18 °C; 18°C(64°F); 21.7 °C; 64.4 °F
• Density: 1.018 g/mL at 20 °C; 1.026; 1.026 g/mL at 25 °C(lit.); 1.033g/cm^3
• Refractive Index: 1.4120; n20/D 1.412; n20/D 1.412(lit.)
• Vapor Density: 3.7 (vs air)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2353; UN2353
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-34; R11, R34
• Safety Statements: 16-23-26-36-45; S1, S2, S25, S36/37/39, S45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• NFPA704:
  

  3

  3

  2

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• GHS Hazard statements: H225-H314-H318; H225-H314-H331
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 2353 3/PG 2

Product Information

• Purity: ≥98.0% (GC); ≥99%; 97%; 98%
• Grade: purum
• Linear Formula: CH3CH2CH2COCl

DETAILS

Sigma Aldrich - 109614

Packaging
1 kg in glass bottle
5, 250 g in glass bottle

Sigma Aldrich - 236349

Packaging
50 g in glass bottle