2-methylpentanoyl chloride

• ChemBase ID: 138323
• Molecular Formular: C6H11ClO
• Molecular Mass: 134.60394
• Monoisotopic Mass: 134.04984265
• SMILES: CCCC(C)C(=O)Cl
• Canonical SMILES: CC(C(=O)Cl)CCC
• InChI: InChI=1S/C6H11ClO/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3
• InChIKey: MFIQXAVMTLKUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpentanoyl chloride
• IUPAC Traditional name: 2-methylpentanoyl chloride
• Synonyms: 2-Methylvaleryl chloride; 2-Methylpentanoyl chloride; 2-甲基戊酰氯

Database IDs

• CAS Number: 5238-27-7
• EC Number: 226-035-3
• MDL Number: MFCD00013656
• Beilstein Number: 1743993
• PubChem SID: 24849676; 162232579
• PubChem CID: 107385

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4426434
• LogD (pH = 7.4): 2.4426434
• Log P: 2.4426434
• Molar Refractivity: 34.9056 cm^3
• Polarizability: 13.728789 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-144 °C(lit.); 140-144°C
• Flash Point: 100.4 °F; 37°C(98°F); 38 °C
• Density: 0.978; 0.978 g/mL at 25 °C(lit.)
• Refractive Index: 1.4239; n20/D 1.425(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34; 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H314-H318-H226
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P308+P313
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3CH2CH2CH(CH3)COCl