3-(Trifluoromethoxy)benzoic acid

HCID 66096CAS 1014-81-9
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)c1cccc(OC(F)(F)F)c1
InChIKey
OKPFIWIMBJNFSE-UHFFFAOYSA-N
Molecular formula
C8H5F3O3
Average molar mass
206.12 g/mol
Monoisotopic mass
206.01907868

Names & identifiers

Preferred name
3-(Trifluoromethoxy)benzoic acid
IUPAC
3-(trifluoromethoxy)benzoic acid
English name
3-(Trifluoromethoxy)benzoic acid
Molecular formula
C8H5F3O3
Molecular weight
206.12

Names & synonyms

3-(Trifluoromethoxy)benzoic acid1014-81-9EINECS 213-802-2DTXSID00143906RefChem:496299DTXCID8066397213-802-2Benzoic acid, 3-(trifluoromethoxy)-m-Trifluoromethoxybenzoic acidm-(trifluoromethoxy)benzoic acid3-trifluoromethoxybenzoic acidMFCD00041501
Show more names
TIMTEC-BB SBB006595RARECHEM AL BO 0437a,a,a-Trifluoro-m-anisic acidInter-Trifluoroxide Benzoic Acids3-(Trifluoromethoxy)benzoicacid97%Room trifluoromethoxy benzoic acid3-(Trifluoromethoxy)benzoic acid 97%
3-(Trifluoromethoxy)benzoicacidSCHEMBL4962753-Carboxy-A,A,A-trifluoroanisoleCL8097DS-1084T2383EN300-96355alpha,alpha,alpha-Trifluoro-m-anisic Acid

Database identifiers

CAS
1014-81-9
PubChem CID
66096
DTXSID
DTXSID00143906
ChEMBL
CHEMBL69854
EC Number
213-802-2
Nikkaji
J217.138D

Properties

Computed structural properties

XLogP
3.2
Topological polar surface area
46.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
2
Heavy atoms
14

Physicochemical properties

Melting point
89 · 89-92 °C (lit.)
Boiling point
203 °C · 203°C (rough estimate)
Density
1.4251 · 1.4251 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
soluble in Methanol
pka
3.82 · 3.82±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 49 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%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29189900
risk_code
36/37/38-R36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

UsesKinetics of internal acyl migration and hydrolysis of the synthetic β-1-O-acyl-D-glucopyranuronates of 2-, 3-, and 4-(trifluoromethyl)benzoic acids in phosphate buffer was studied.

General DescriptionKinetics of internal acyl migration and hydrolysis of the synthetic β-1-O-acyl-D-glucopyranuronates of 2-, 3-, and 4-(trifluoromethyl)benzoic acids in phosphate buffer was studied.

Upstream & downstream products

Suppliers50 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]
上海恩氟佳科技有限公司15800445152 · [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]

Related reactions

42 records
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Linked notes

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