CAS 126266-75-9 3,3-Dichloro-1,1,1-trifluoroacetone (HCID 2779020)

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Basic information

CAS: 126266-75-9
Standard SMILES: O=C(C(Cl)Cl)C(F)(F)F
InChIKey: LPKWVIATMJLTEK-UHFFFAOYSA-N
Molecular formula: C3HCl2F3O
Average molar mass: 180.94 g/mol
Monoisotopic mass: 179.93565467

Names & identifiers

Preferred name: 3,3-Dichloro-1,1,1-trifluoroacetone
IUPAC: 3,3-dichloro-1,1,1-trifluoropropan-2-one
English name: 1,1-DICHLORO-3,3,3-TRIFLUOROACETONE HYDRATE
Molecular formula: C3HCl2F3O
Molecular weight: 180.94

Names & synonyms

126266-75-93,3-Dichloro-1,1,1-trifluoroacetoneDTXSID70381237RefChem:270212DTXCID503322623,3-dichloro-1,1,1-trifluoropropan-2-one3,3-dichloro-1,1,1-trifluoro-2-propanoneMFCD084615923,3-Dichloro-1,1,1-trifluoracetone, anhydrous2-Propanone, 3,3-dichloro-1,1,1-trifluoro-C3HCl2F3OSCHEMBL112469

Show more names

DCTFA-W3,3-DICHLORO-1,1,1-TRIFLUORACETONE3,3-Dichloro-1,1,1-trifluoroacetone97%3,3-Dichloro-1,1,1-trifluoroacetone 97%3,3-DICHLORO-1,1,1-TRIFLUOROACETONE HYDRATE

SBB0897391,1-dichloro-3,3,3-trifluoroacetoneAKOS037645985AS-65524SY250121DB-0418173,3-dichloro-1,1,1-trifluoro-propan-2-oneA11982

Database identifiers

CAS: 126266-75-9
PubChem CID: 2779020
DTXSID: DTXSID70381237
Nikkaji: J1.827.610K

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 119

Physicochemical properties

Boiling point: 103 · 103
form: liquid
color: Clear
CAS DataBase Reference: 126266 · 126266-75-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
Hazard Note: Harmful
HazardClass: IRRITANT, IRRITANT-HARMFUL
HS Code: 2914199090 · 2914199090

Safety & regulation

Safety data

hs_code: 2914199090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Harmful
safety_code: 26-36/37/39
hazard_class: IRRITANT, IRRITANT-HARMFUL
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P280

Chemistry & industry

Applications · 1 item

Uses3,3-Dichloro-1,1,1-trifluoroacetone is a useful synthetic intermediate. It is used as a reagent to synthesize Panomifene (P181000) which is an analogue to tamoxifen (T006000), an antiestrogen currently used as a therapeutic agent against breast cancer, and there are some similar routes in their metabolism.