3-Bromo-4-(trifluoromethyl)benzoic acid

HCID 22337570CAS 581813-17-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccc(C(F)(F)F)c(Br)c1
InChIKey: OWNPWXHFRGDHMC-UHFFFAOYSA-N
Molecular formula: C8H4BrF3O2
Average molar mass: 269.01 g/mol
Monoisotopic mass: 267.93468

Names & identifiers

Preferred name: 3-Bromo-4-(trifluoromethyl)benzoic acid
IUPAC: 3-bromo-4-(trifluoromethyl)benzoic acid
English name: 3-Bromo-4-(trifluoromethyl)benzoic acid
Molecular formula: C8H4BrF3O2
Molecular weight: 269.02

Names & synonyms

3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-4DTXSID40624946RefChem:277417DTXCID70575699807-063-0MFCD13185386Benzoic acid, 3-bromo-4-(trifluoromethyl)-3-Bromo-4-(trifluoromethyl)benzoicacidSCHEMBL18117243-BROMO-4-TRIFLUOROMETHYLBENZOIC ACIDCL8072

Show more names

3-Bromo-4-(trifluoromethyl)benzoic acid 97%2-Bromo-4-carboxybenzotrifluoride, 3-Bromo-alpha,alpha,alpha-trifluoro-p-toluic acid

AKOS015919652BCP20942SCHEMBL296250813-bromo-4-trifluoromethyl-benzoic acidCS-W021859GS-3909AC-28584DA-24030

Database identifiers

CAS: 581813-17-4
PubChem CID: 22337570
DTXSID: DTXSID40624946
EC Number: 807-063-0

Properties

Computed structural properties

XLogP: 3
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

Boiling point: 292.8 · 292.8±40.0 °C(Predicted)
Density: 1.773 · 1.773±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.3 · 3.30±0.10(Predicted)
form: fine crystalline powder
color: Off white to faint lemon
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P280
HS Code: 2916399090 · 2916399090

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 (100%): 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 3 reports by companies from 3 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.