3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid

HCID 2773751

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Basic information

CAS: 129931-45-9
Standard SMILES: O=C(O)c1cc(C(F)(F)F)cc(Cl)c1F
InChIKey: UINXNXRHKMRASA-UHFFFAOYSA-N
Molecular formula: C8H3ClF4O2
Average molar mass: 242.55 g/mol
Monoisotopic mass: 241.9757699

Names & identifiers

Preferred name: 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid
IUPAC: 3-chloro-2-fluoro-5-(trifluoromethyl)benzoic acid
English name: 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid
Molecular formula: C8H3ClF4O2
Molecular weight: 242.55

Names & synonyms

3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid129931-45-9DTXSID10378686RefChem:278151DTXCID50329713630-212-4MFCD01631509Benzoic acid, 3-chloro-2-fluoro-5-(trifluoromethyl)-SCHEMBL433653-CHLORO-2-FLUORO-5-(TRIFLUOROMETHYL)BENZOICACIDSBB064307AKOS005257761

Show more names

RARECHEM AL BE 049913C6]-3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid

AC-3934PS-75513-carboxy-5-chloro-4-fluorobenzotrifluoride, 5-chloro-alpha,alpha,alpha,6-tetrafluoro-m-toluic acidSY106436CS-0108802ST50407404D768562-Fluoro-3-chloro-5-trifluoromethyl-benzoic acid

Database identifiers

CAS: 129931-45-9
PubChem CID: 2773751
DTXSID: DTXSID10378686
EC Number: 630-212-4

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 256

Physicochemical properties

Melting point: 89 · 89-91°C
storage temp.: 2 · 2-8°C
solubility: Soluble in most organic solvents, basic aqueous solutions.
Appearance: White to off-white Solid
CAS DataBase Reference: 129931 · 129931-45-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
HazardClass: IRRITANT
HS Code: 2916399090 · 2916399090

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.