1-chloro-3,3-dimethylbutan-2-one

• ChemBase ID: 145059
• Molecular Formular: C6H11ClO
• Molecular Mass: 134.60394
• Monoisotopic Mass: 134.04984265
• SMILES: CC(C)(C)C(=O)CCl
• Canonical SMILES: ClCC(=O)C(C)(C)C
• InChI: InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
• InChIKey: ULSAJQMHTGKPIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-monochloropinacoline
• Synonyms: 1-Chloro-3,3-dimethyl-2-butanone; 1-Chloropinacolone; 1-氯-3,3-二甲基-2-丁酮; 1-氯频哪酮; 1-氯嚬哪酮

Database IDs

• CAS Number: 13547-70-1
• EC Number: 236-920-6
• MDL Number: MFCD00035688
• PubChem SID: 24861553; 162239269
• PubChem CID: 83572

CALCULATED PROPERTIES

• Acid pKa: 16.749353
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.44316
• LogD (pH = 7.4): 2.44316
• Log P: 2.44316
• Molar Refractivity: 34.6504 cm^3
• Polarizability: 13.693712 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13 °C(lit.); -13°C
• Boiling Point: 170-173 °C(lit.); 170-173°C
• Flash Point: 152.6 °F; 67 °C; 67°C(153°F)
• Density: 1.025; 1.025 g/mL at 25 °C(lit.)
• Refractive Index: 1.4415; n20/D 1.442(lit.)

Safety Information

• RTECS: EL7078000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2810; UN3382
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; I
• Risk Statements: 22-24-26-36/37/38
• Safety Statements: 26-28-36/37/39-45; 26-28-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H330-H315-H319-H335-H227; H302-H311-H315-H319-H330-H335
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310; P280-P305+P351+P338-P302+P352-P304+P340-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: (CH3)3CCOCH2Cl

DETAILS

Sigma Aldrich - 348139

Packaging
25 g in glass bottle