3,4,5-Trifluorobenzoic acid

HCID 853154
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Basic information

CAS
121602-93-5
Standard SMILES
O=C(O)c1cc(F)c(F)c(F)c1
InChIKey
VJMYKESYFHYUEQ-UHFFFAOYSA-N
Molecular formula
C7H3F3O2
Average molar mass
176.09 g/mol
Monoisotopic mass
176.008514

Names & identifiers

Preferred name
3,4,5-Trifluorobenzoic acid
IUPAC
3,4,5-trifluorobenzoic acid
English name
3,4,5-Trifluorobenzoic acid
Molecular formula
C7H3F3O2
Molecular weight
176.09

Names & synonyms

3,4,5-Trifluorobenzoic acid121602-93-5Benzoic acid, 3,4,5-trifluoro-DTXSID50357399RefChem:485706DTXCID60308458624-063-43,4,5-TrifluorobenzoicacidMFCD000749623,4,5-Trifluorobenzoic acid, 98%BBL011907STK802603
Show more names
BUTTPARK 30\01-46RARECHEM AL BO 06823-flurobenzenenitrile3,4,5-Trifluorobenzoic3,4,5-Trifluorobenzoicacid98%3,4,5-Trifluorobenzoic acid 98%
CS-W001340AC-4010AS-14504EN300-688193,4,5-trifluoro benzoic acid255875-61-7SCHEMBL143172SCHEMBL221480

Database identifiers

CAS
121602-93-5
PubChem CID
853154
DTXSID
DTXSID50357399
EC Number
624-063-4
Nikkaji
J921.392I

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
12

Physicochemical properties

Melting point
97 · 97-99 °C (lit.)
Boiling point
116 · 116-118C/100Torr
Density
1 · 1,12g/cm
refractive index
1 · 1,471-1,473
storage temp.
Sealed in dry,Room Temperature
form
powder to crystal

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
hs_code
29163990
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 3,4,5-trifluoro-: ACTIVE
Applications · 2 items

Uses3,4,5-Trifluorobenzoic acid is an isomer of 2,3,6-Trifluorobenzoic acid (T790050), and both are deriatives of Benzoic acid (B203900). 3,4,5-Trifluorobenzoic acid is also part of a group of compounds that have potential inhibitory activity towards d-amino acid oxidases, deeming them capable of treating mental disorders such as schizophrenia.

Uses3,4,5-Trifluorobenzoic acid may be used in chemical synthesis.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

39 records
New reaction record

Compound notes

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