2-methylpropanoyl chloride

• ChemBase ID: 74411
• Molecular Formular: C4H7ClO
• Molecular Mass: 106.55078
• Monoisotopic Mass: 106.01854252
• SMILES: O=C(C(C)C)Cl
• Canonical SMILES: CC(C(=O)Cl)C
• InChI: InChI=1S/C4H7ClO/c1-3(2)4(5)6/h3H,1-2H3
• InChIKey: DGMOBVGABMBZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropanoyl chloride
• IUPAC Traditional name: propanoyl chloride, 2-methyl-
• Synonyms: Isobutyryl chloride; 2-Methylpropionyl chloride; ISOBUTYRYL CHLORIDE; Isobutyryl chloride; 2-Methylpropanoyl chloride; Isobutanoyl chloride 99%; 异丁酰氯

Database IDs

• CAS Number: 79-30-1
• EC Number: 201-194-1
• MDL Number: MFCD00000717
• Beilstein Number: 605393
• PubChem SID: 24881087; 24848392; 162039330
• PubChem CID: 62325

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.553506
• LogD (pH = 7.4): 1.553506
• Log P: 1.553506
• Molar Refractivity: 25.7036 cm^3
• Polarizability: 10.074207 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -90 °C(lit.); ca -90°C; ca -90°C
• Boiling Point: 91-93 °C(lit.); 91-93°C; 91-93°C
• Flash Point: 46.4 °F; 8 °C; 8°C°C; 8°C(46°F)
• Density: 1.009 g/mL at 20 °C; 1.017; 1.017 g/mL at 25 °C(lit.); 1.03 g/ml
• Refractive Index: 1.407; 1.4070; n20/D 1.407; n20/D 1.407(lit.)
• Vapor Pressure: 0.07 mmHg ( 20 °C)

Safety Information

• Storage Warning: Highly Flammable/Corrosive/Moisture Sensitive/Stench/Store under inert gas; Moisture Sensitive
• RTECS: UC3944000
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2395; UN2395
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-35
• Safety Statements: 16-23-26-36-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314
• 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 2395 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: (CH3)2CHCOCl

DETAILS

MP Biomedicals - 02155089

1 ml = approx. 1.03 g

Sigma Aldrich - 139122

Packaging
5, 100, 500 g in glass bottle
Application
Versatile acylating agent for the ketimine derivatives of α-amino esters,1 nucleosides,2 and pyrroles.3