1,1,3-Trichloroacetone

HCID 13530CAS 921-03-9
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(CCl)C(Cl)Cl
InChIKey
ZWILTCXCTVMANU-UHFFFAOYSA-N
Molecular formula
C3H3Cl3O
Average molar mass
161.41 g/mol
Monoisotopic mass
159.92494776

Overview

1,1,3-trichloroacetone has been reported in Asparagopsis armata with data available.

Names & identifiers

Preferred name
1,1,3-Trichloroacetone
IUPAC
1,1,3-trichloropropan-2-one
English name
1,1,3-Trichloroacetone
Molecular formula
C3H3Cl3O
Molecular weight
161.41

Names & synonyms

1,1,3-TRICHLOROACETONE921-03-91,1,3-trichloropropan-2-one1,1,3-Trichloro-2-propanone2-Propanone, 1,1,3-trichloro-alpha,alpha',alpha'-Trichloroacetone8N0B05BDRQRefChem:409645213-063-61,1,3-TrichloropropanoneMFCD00040500DTXSID4021680
Show more names
1,1,3-trichloro-2-propanon1,1,3-TCA1,1,3-TrichL1,1,3-Trichloroacetone, ≥ 80.0%1,1,3-TRICHLOROACETONE, WACKER QUALITYFluphenazine Dihydrochloride Impurity 8
.alpha.,.alpha.',.alpha.'-TrichloroacetoneCCRIS 7197EINECS 213-063-6UNII-8N0B05BDRQBRN 1746647EC 213-063-6SCHEMBL97101DTXCID701680

Database identifiers

CAS
921-03-9
PubChem CID
13530
DTXSID
DTXSID4021680
ChEMBL
CHEMBL3183118
UNII
8N0B05BDRQ
EC Number
213-063-6
Nikkaji
J69.886E

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
7

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point
9 · 9-11 °C(lit.)
Boiling point
88 · 88-90 °C76 mm Hg(lit.)
Density
1.512 g/mL · 1.512 g/mL at 20 °C(lit.)
vapor pressure
30 · 30-350Pa at 20-50℃
refractive index
20 · n20/D 1.491
Flash point
80 · 80

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P264, P270, P271, P273, P280, P284, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: 2-Propanone, 1,1,3-trichloro-

Status: Active Update: 02-10-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/1601

1,1,3-Trichloroacetone: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

Safety data

wgk
3
rtecs
UC3840000
ridadr
UN 3390 6.1/PG 1
hs_code
29147000
Toxicity
mmo-sat 50 mL/plate ENMUDM 7,163,85
risk_code
25-26-34-50/53-68-21

Chemistry & industry

Applications · 3 items

Description1,1,3-Trichloroacetone is direct-acting mutagens in the Ames/Salmonella assay. It is precursor for the generation of 1,3-dihalo oxyallyl intermediates, which undergo [4 + 3] cycloadditions with a host of 1,3-diene systems.

Uses1,1,3-Trichloroacetone was used in base-induced solvolyses of [3.2.1]Bicyclic α,α′-dichloro ketones.

Uses1,1,3-Trichloroacetone is a reagent used to synthesize chlorinated 5-hydroxy-4-methyl-2(5H)-furanones and mucochloric acid. In addition, it can also be used to synthesize (+)-Phorbol. Phorbol derivatives are important for biomedical research and capable of stimulating T-cell activation, proliferation and cytokine production.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]

Related reactions

5 records
New reaction record

Linked notes

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