3-chloro-2,2-dimethylpropanoyl chloride

• ChemBase ID: 78556
• Molecular Formular: C5H8Cl2O
• Molecular Mass: 155.02242
• Monoisotopic Mass: 153.99522024
• SMILES: ClCC(C(=O)Cl)(C)C
• Canonical SMILES: ClCC(C(=O)Cl)(C)C
• InChI: InChI=1S/C5H8Cl2O/c1-5(2,3-6)4(7)8/h3H2,1-2H3
• InChIKey: MQZNDDUMJVSIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2-dimethylpropanoyl chloride
• IUPAC Traditional name: 3-chloro-2,2-dimethylpropanoyl chloride
• Synonyms: 3-Chloropivaloyl chloride; 3-Chloro-2,2-dimethylpropionyl chloride; 3-Chloro-2,2-dimethylpropanoyl chloride 98%; β-Chloropivaloyl chloride; 3-Chloro-2,2-dimethylpropionyl chloride; β-氯特戊酰氯; 3-氯新戊酰氯; 3-氯-2,2-二甲基丙酰氯

Database IDs

• CAS Number: 4300-97-4
• EC Number: 224-311-8
• MDL Number: MFCD00000710
• Beilstein Number: 1746729
• PubChem SID: 162043319; 24853515
• PubChem CID: 61345

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.183341
• LogD (pH = 7.4): 2.183341
• Log P: 2.183341
• Molar Refractivity: 35.0303 cm^3
• Polarizability: 13.802863 Å^3
• Polar Surface Area: 17.07 Å^2

PROPERTIES

Physical Property

• Boiling Point: 85-86 °C/60 mmHg(lit.); 85-86°C/60mm
• Flash Point: 145.4 °F; 63 °C; 63°C
• Density: 1.199; 1.199 g/mL at 25 °C(lit.)
• Refractive Index: 1.453; n20/D 1.453(lit.)

Safety Information

• Storage Warning: Toxic/Corrosive/Lachrymatory/Store under Argon
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3390
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26-34
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H330-H335
• GHS Precautionary statements: 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%
• Linear Formula: ClCH2C(CH3)2COCl

DETAILS

Sigma Aldrich - 225703

Packaging
25, 100 g in glass bottle