1,1-dichloropropan-2-one

• ChemBase ID: 137273
• Molecular Formular: C3H4Cl2O
• Molecular Mass: 126.96926
• Monoisotopic Mass: 125.96392011
• SMILES: CC(=O)C(Cl)Cl
• Canonical SMILES: ClC(C(=O)C)Cl
• InChI: InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3
• InChIKey: CSVFWMMPUJDVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichloropropan-2-one
• IUPAC Traditional name: 1,1-dichloropropanone
• Synonyms: 1,1-Dichloro-2-propanone; 1,1-Dichloroacetone; 1,1-Dichloroacetone; 1,1-Dichloro-2-propanone; 1,1-DCA; 1,1-二氯丙酮; 1,1-二氯丙酮; 1,1-二氯-2-丙酮

Database IDs

• CAS Number: 513-88-2
• EC Number: 208-175-7
• MDL Number: MFCD00009677
• Beilstein Number: 1740214
• Merck Index: 143051
• PubChem SID: 24846825; 162231537; 24867737
• PubChem CID: 10567

CALCULATED PROPERTIES

• Acid pKa: 15.028407
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3878081
• LogD (pH = 7.4): 1.3878081
• Log P: 1.3878081
• Molar Refractivity: 26.1706 cm^3
• Polarizability: 10.173723 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-118 °C(lit.); 117-118°C
• Flash Point: 24°C(75°F); 37 °C; 98.6 °F
• Density: 1.327; 1.327 g/mL at 25 °C(lit.)
• Refractive Index: 1.4460; n20/D 1.446; n20/D 1.446(lit.); n20/D 1.447

Safety Information

• RTECS: UC1428000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1992; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22; 10-22-36/37/38
• Safety Statements: 16; 23-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301; H226-H302-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P301 + 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 1992 3/PG 3

Product Information

• Purity: >96%; ≥95% (GC); ≥96.0% (GC); ≥99.0% (GC); 95%
• Grade: analytical standard; produced by Wacker; puriss. p.a.; standard for GC; technical
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3COCHCl2

DETAILS

Sigma Aldrich - 10877

Other Notes
prices for bulk quantities on request