CAS 330-12-1 4-(Trifluoromethoxy)benzoic acid (HCID 67613)

Names & identifiers

Preferred name: 4-(Trifluoromethoxy)benzoic acid
IUPAC: 4-(trifluoromethoxy)benzoic acid
English name: 4-(Trifluoromethoxy)benzoic acid
Molecular formula: C8H5F3O3
Molecular weight: 206.12

Names & synonyms

4-(Trifluoromethoxy)benzoic acid330-12-1p-Trifluoromethoxybenzoic acidBenzoic acid, 4-(trifluoromethoxy)-p-Carboxyphenyl trifluoromethyl etherEINECS 206-352-3DTXSID20186633RefChem:97583DTXCID60109124206-352-3RATSANVPHHXDCT-UHFFFAOYSA-NMFCD00002541

Show more names

AKOS BBS-00006470RARECHEM AL BO 0419TIMTEC-BB SBB000455uoromethoxy)benzoic Acida,a,a-trifluoro-p-anisic acidAnti-Trifluoroxide Benzoic AcidsFor trifluoromethoxy benzoic acid4-TRIFLUOROMETHOXYBENZOIC ACID-D4

F1575-00744-trifluoromethoxybenzoic acid4-(Trifluoromethoxy)benzoicacidalpha,alpha,alpha-Trifluoro-p-anisic Acid4-Trifluoromethoxy-benzoic acidalpha,alpha,alpha-Trifluoro-p-anisic Acid; p-(Trifluoromethoxy)benzoic Acid;M4Fp-trifluoroanisic acid

Database identifiers

CAS: 330-12-1
PubChem CID: 67613
DTXSID: DTXSID20186633
ChEMBL: CHEMBL316498
EC Number: 206-352-3
Nikkaji: J193.758H

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 206

Physicochemical properties

Melting point: 150 · 150-154 °C(lit.)
Boiling point: 203 °C · 203°C (rough estimate)
Density: 1.4251 · 1.4251 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, Methanol
form: Powder
pka: 3.85 · 3.85±0.10(Predicted)
color: White to cream
BRN: 977356 · 977356
InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey: RATSANVPHHXDCT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC(F)(F)F)C=C1
CAS DataBase Reference: 330 · 330-12-1(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-(Trifluoromethoxy)benzoic acid(330-12-1)
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-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-(Trifluoromethoxy)benzoic Acid is a substituted benzoic acid used in the preparation of a various biologically active compounds such as antifungal and antimalarial agents.

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.