Basic information
- Standard SMILES
O=C(O)c1c(F)c(F)cc(F)c1F- InChIKey
KVLBXIOFJUWSJQ-UHFFFAOYSA-N- Molecular formula
- C7H2F4O2
- Average molar mass
- 194.08 g/mol
- Monoisotopic mass
- 193.99909218
Overview
major metabolite of transfluthrin
Names & identifiers
- Preferred name
- 2,3,5,6-Tetrafluorobenzoic Acid
- IUPAC
- 2,3,5,6-tetrafluorobenzoic acid
- English name
- 2,3,5,6-Tetrafluorobenzoic acid
- Molecular formula
- C7H2F4O2
- Molecular weight
- 194.08
Names & synonyms
2,3,5,6-Tetrafluorobenzoic acid652-18-6DTXSID20340798TFBA benzoic acidRefChem:81371DTXCID40291879416-800-1435-890-3622-115-0MFCD00002408Benzoic acid, 2,3,5,6-tetrafluoro-2,3,5,6-Tetrafluorobenzoicacid
Show more names
RARECHEM AL BO 02664H-Tetrafluorobenzoic acid2,3,5,6-tetrafluorobenzoateBenzoic acid,2,3,5,6-tetrafluoro-2,3,5,6-Tetrafluorobenzoic acid,98%
EC 416-800-1SCHEMBL148604SCHEMBL503507CHEMBL1207225SBB064023AKOS015889830EBC-249071PS-10112
Database identifiers
- CAS
652-18-6- PubChem CID
- 567533
- DTXSID
DTXSID20340798- ChEMBL
CHEMBL1207225- EC Number
- 416-800-1、622-115-0
- Nikkaji
- J408.745C
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 197
Physicochemical properties
- Melting point
- 150 · 150-152 °C(lit.)
- Boiling point
- 227.9 · 227.9±35.0 °C(Predicted)
- Density
- 1.5165 · 1.5165 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 1.66 · 1.66±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to almost white
- InChI
- InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)
- InChIKey
- KVLBXIOFJUWSJQ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=C(F)C(F)=CC(F)=C1F
- CAS DataBase Reference
- 652 · 652-18-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
- Hazard Codes
- Xi,C
- Risk Statements
- 38 · 38-41
- Safety Statements
- 22 · 22-26-37/39
- WGK Germany
- 1 · 1
- Hazard Note
- Irritant
- HazardClass
- IRRITANT, CORROSIVE
- HS Code
- 29163990 · 29163990
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Danger
H315: Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Hazard information
Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/3650
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Skin irritation - category 2
Skin Irrit. 2
Safety data
- wgk
- 1
- hs_code
- 29163990
- risk_code
- 38-41
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,C
- hazard_note
- Irritant
- safety_code
- 22-26-37/39
- hazard_class
- IRRITANT, CORROSIVE
- Hazard statements
- H302-H315-H319-H332-H335
- REACH Registrations
- Inactive
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Applications
Uses2,3,5,6-Tetrafluorobenzoic Acid is a useful research chemical.
Upstream & downstream products
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
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