2-methylbutanoyl chloride

• ChemBase ID: 145337
• Molecular Formular: C5H9ClO
• Molecular Mass: 120.57736
• Monoisotopic Mass: 120.03419259
• SMILES: CCC(C)C(=O)Cl
• Canonical SMILES: CC(C(=O)Cl)CC
• InChI: InChI=1S/C5H9ClO/c1-3-4(2)5(6)7/h4H,3H2,1-2H3
• InChIKey: XRPVXVRWIDOORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutanoyl chloride
• IUPAC Traditional name: 2-methylbutanoyl chloride
• Synonyms: 2-Methylbutyryl chloride; 2-甲基丁酰氯

Database IDs

• CAS Number: 57526-28-0
• EC Number: 260-787-3
• MDL Number: MFCD00041726
• PubChem SID: 24871260; 162239543
• PubChem CID: 93697

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9980748
• LogD (pH = 7.4): 1.9980748
• Log P: 1.9980748
• Molar Refractivity: 30.3046 cm^3
• Polarizability: 11.899038 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117°C; 117-121 °C(lit.)
• Flash Point: 20 °C; 20°C(68°F); 68 °F
• Density: 0.972 g/mL at 25 °C(lit.); 0.98
• Refractive Index: 1.4180; n20/D 1.418(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-34
• Safety Statements: 16-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314; H225-H314-H318
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 2924 3/PG 2

Product Information

• Purity: 97%; 99%
• Linear Formula: C2H5CH(CH3)COCl

DETAILS

Sigma Aldrich - 476471

Packaging
5 g in glass bottle