2-Chloro-5-(trifluoromethyl)benzoic acid

HCID 688182

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Basic information

CAS: 657-06-7
Standard SMILES: O=C(O)c1cc(C(F)(F)F)ccc1Cl
InChIKey: WLXRKCGYQAKHSJ-UHFFFAOYSA-N
Molecular formula: C8H4ClF3O2
Average molar mass: 224.56 g/mol
Monoisotopic mass: 223.98519171

Names & identifiers

Preferred name: 2-Chloro-5-(trifluoromethyl)benzoic acid
IUPAC: 2-chloro-5-(trifluoromethyl)benzoic acid
English name: 2-Chloro-5-(trifluoromethyl)benzoic acid
Molecular formula: C8H4ClF3O2
Molecular weight: 224.56

Names & synonyms

2-Chloro-5-(trifluoromethyl)benzoic acid657-06-7DTXSID20350817RefChem:86279DTXCID20301884629-974-02-Chloro-5-trifluoromethylbenzoic acidMFCD00061094benzoic acid, 2-chloro-5-(trifluoromethyl)-HMS551F032-Chloro-5-trifluoromethylbenzoicacidCCG-241313

Show more names

TIMTEC-BB SBB003328RARECHEM AL BO 03562-chloro-5-(trifluoromethoxy)benzoic acid2-Chloro-5-(trifluoromethyl)benzoicacid98%2-Chloro-5-(trifluoromethyl)benzoic acid 98%3-Carboxy-4-chlorobenzotrifluoride, 6-Chloro-alpha,alpha,alpha-trifluoro-m-toluic acid

AC-26030AS-13560BP-13136CS-00374682-Chloro-5-(trifluoromethyl)benzoic acid, 98%Z1209415587Maybridge1_003457AM61627

Database identifiers

CAS: 657-06-7
PubChem CID: 688182
DTXSID: DTXSID20350817
EC Number: 629-974-0
Nikkaji: J724.662E

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 93 · 93-96 °C (lit.)
Boiling point: 270.4 · 270.4±40.0 °C(Predicted)
Density: 1.523 · 1.523±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.45 · 2.45±0.25(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C8H4ClF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey: WLXRKCGYQAKHSJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC=C1Cl
CAS DataBase Reference: 657 · 657-06-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
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
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-37
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids

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 4 reports by companies from 4 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: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2-Chloro-5-(trifluoromethyl)benzoic acid may be used as surrogate standard to investigate the pesticide exposure and home contamination in urine and hand wipe samples collected from farmers.

General Description2-Chloro-5-(trifluoromethyl)benzoic acid is a carboxylic acid building block.