Rosacetol

HCID 7007CAS 90-17-5
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl
InChIKey
JKRWZLOCPLZZEI-UHFFFAOYSA-N
Molecular formula
C10H9Cl3O2
Average molar mass
267.5 g/mol
Monoisotopic mass
265.96681257

Overview

Alpha-Trichloromethylbenzyl acetate is a carboxylic ester. It is functionally related to a benzyl alcohol.

Names & identifiers

Preferred name
Rosacetol
IUPAC
(2,2,2-trichloro-1-phenylethyl) acetate
English name
2,2,2-Trichloro-1-phenylethyl acetate
Molecular formula
C10H9Cl3O2
Molecular weight
267.53

Names & synonyms

2,2,2-Trichloro-1-phenylethyl acetate90-17-5RosacetolRose crystalsalpha-(Trichloromethyl)benzyl acetateRosephenoneTrichloromethylphenylcarbinyl acetateDTXSID2047725Trichlor phenyl methyl carbinyl acetateNSC 165582EINECS 201-972-0Trichloromethyl phenyl carbinyl acetate
Show more names
ROSALINrose acetateRose EsterBenzenemethanol, α-(trichloromethyl)-, acetateRosaliuROSATOL
BRN 2270144AI3-02454Benzenemethanol, .alpha.-(trichloromethyl)-, acetate4VE62Y0O29alpha-(Trichloromethyl)benzenemethanol acetatealpha-(Trichloromethyl)benzyl alcohol acetateTRICHLOROMETHYL BENZYL ACETATENSC-165582

Database identifiers

CAS
90-17-5
PubChem CID
7007
DTXSID
DTXSID2047725
ChEMBL
CHEMBL3183831
ChEBI
CHEBI:88586
UNII
4VE62Y0O29
EC Number
201-972-0
Nikkaji
J50.598F

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
15

Experimental & physicochemical properties

FragrancesFragrance Ingredient (Trichloromethyl phenyl carbinyl acetate) -> IFRA transparency List
Physical DescriptionCBI; Other Solid; Dry Powder; Liquid

Physicochemical properties

Melting point
86 · 86-89 °C(lit.)
Boiling point
282 °C · 282°C(lit.)
Density
1.3807 · 1.3807 (estimate)
vapor pressure
0.13 Pa · 0.13Pa at 25℃
solubility
28.72 g/L · 28.72g/L in organic solvents at 20 ℃
form
powder to crystal

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 13.8% (223 of 1616) of reports.

Warning

H315 (85.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1616 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: Benzenemethanol, .alpha.-(trichloromethyl)-, acetate

Benzenemethanol, .alpha.-(trichloromethyl)-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanol, .alpha.-(trichloromethyl)-, 1-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: 2,2,2-trichloro-1-phenylethyl acetate (EC: 201-972-0)

Benzenemethanol, .alpha.-(trichloromethyl)-, acetate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (85.1%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
2
tsca
TSCA listed
rtecs
AJ8375000
hs_code
2915.39.2000
Toxicity
LD50 orl-rat: 6800 mg/kg FCTXAV 13,681,75

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesOther
Industry UsesOther
Household ProductsInformation on 17 consumer products that contain Trichloromethyl Phenyl Carbinyl Acetate in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information · 2 items

Not Known or Reasonably Ascertainable

Benzenemethanol, .alpha.-(trichloromethyl)-, 1-acetate: ACTIVE

Applications

OccurrenceHas apparently not been reported to occur in nature.

UsesPerfumes, fixative for essential oils and perfumes.

Preparation methods

PreparationBy the reaction of benzene and chloral, in the presence of a catalyst, followed by acetylation.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]

Additional notes

DefinitionChEBI: Alpha-Trichloromethylbenzyl acetate is a carboxylic ester. It is functionally related to a benzyl alcohol.

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