(2-(trifluoromethyl)phenyl)acetic acid

HCID 594597
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
3038-48-0
Standard SMILES
O=C(O)Cc1ccccc1C(F)(F)F
InChIKey
TYOCDHCKTWANIR-UHFFFAOYSA-N
Molecular formula
C9H7F3O2
Average molar mass
204.15 g/mol
Monoisotopic mass
204.03981412

Names & identifiers

Preferred name
(2-(trifluoromethyl)phenyl)acetic acid
IUPAC
2-[2-(trifluoromethyl)phenyl]acetic acid
English name
2-(Trifluoromethyl)phenylacetic acid
Molecular formula
C9H7F3O2
Molecular weight
204.15

Names & synonyms

2-(Trifluoromethyl)phenylacetic acid3038-48-02-[2-(trifluoromethyl)phenyl]acetic acid2-(2-(Trifluoromethyl)phenyl)acetic acid[2-(trifluoromethyl)phenyl]acetic acidDTXSID90879681(2-(Trifluoromethyl)phenyl)acetic acidRefChem:395211221-240-4Benzeneacetic acid, 2-(trifluoromethyl)-MFCD00004327(alpha,alpha,alpha-Trifluoro-o-tolyl)acetic acid
Show more names
2-(TRIFLUOROMETHYL)BENZOATEOTF-BOATIMTEC-BB SBB000432RARECHEM AL BO 0032RARECHEM AL BO 0117O-CARBOXYBENZOTRIFLUORIDEO-TRIFLUOROMETHYLBENZOIC ACIDA,A,A-TRIFLUORO-O-TOLUIC ACIDO-TRIFLUOROMETHYLPHENYL ACETIC ACID(A,A,A-TRIFLUORO-O-TOLYL)ACETIC ACID
2-Trifluoromethylphenylacetic acid2-(Trifluoromethyl)benzeneacetic acido-Trifluoromethylphenylacetic acido-(Trifluoromethyl)benzeneacetic acid2-(Trifluoromethyl)phenylacetic acid, 98%AM20060021FT-0608972FT-0650772

Database identifiers

CAS
3038-48-0
PubChem CID
594597
DTXSID
DTXSID90879681
UNII
26224FDZ8F
EC Number
221-240-4
Nikkaji
J205.347K

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
14

Experimental & physicochemical properties

LogP2.59

Physicochemical properties

Melting point
100 · 100-102 °C (lit.)
Boiling point
247 °C753 · 247 °C753 mm Hg(lit.)
Density
1.2815 · 1.2815 (estimate)
storage temp.
Sealed in dry,Room Temperature
form
powder to crystal
pka
4.08 · 4.08±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Toxicology

Carcinogen Classification · 5 items

Diethyl Phthalate/Dimethyl Phthalate

TR-429: Toxicology and Carcinogenesis Studies of Diethylphthalate (CASRN 84-66-2) in F344/N Rats and B6C3F1 Mice (Dermal Studies) with Dermal Initiation/Promotion Study of Diethylphthalate and Dimethylphthalate (CASRN 131-11-3) in Male Swiss (CD-1) Mice (1995 )

11/17/93

Dermal Initiation/ Promotion Study

Under the conditions of these 2-year dermal studies, there was no evidence of carcinogenic activity of diethylphthalate in male or female F344/N rats receiving 100 or 300 mL. The sensitivity of the male rat study was reduced due to low survival in all groups. There was equivocal evidence of carcinogenic activity of diethylphthalate in male and female B6C3F1 mice based on increased incidences of hepatocellular neoplasms, primarily adenomas.

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29163990
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses2-(Trifluoromethyl)phenylacetic acid has been used in the synthesis of potential antithrombotics and lipoxygenase inhibitors.

Upstream & downstream products

Suppliers100 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

20 records
New reaction record

Compound notes

Loading…