2-Methoxy-4-(trifluoromethyl)benzoic acid

HCID 3690873CAS 448-36-2

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Basic information

Standard SMILES: COc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: QWRIRBUKLBWVNF-UHFFFAOYSA-N
Molecular formula: C9H7F3O3
Average molar mass: 220.14 g/mol
Monoisotopic mass: 220.03472874

Names & identifiers

Preferred name: 2-Methoxy-4-(trifluoromethyl)benzoic acid
IUPAC: 2-methoxy-4-(trifluoromethyl)benzoic acid
English name: 2-Methoxy-4-(trifluoromethyl)benzoic acid
Molecular formula: C9H7F3O3
Molecular weight: 220.15

Names & synonyms

2-methoxy-4-(trifluoromethyl)benzoic acid448-36-2DTXSID00395100RefChem:262567DTXCID10345959825-368-7MFCD04115976BENZOIC ACID, 2-METHOXY-4-(TRIFLUOROMETHYL)-2-Methoxy-4-trifluoromethyl-benzoic acidSCHEMBL422034STK664783AKOS003389117

Show more names

RARECHEM AL BO 09942-Methoxy-4-(trifluoromethyl)benzoicacid,97%2-Carboxy-5-(trifluoromethyl)anisole, 4-Carboxy-3-methoxybenzotrifluoride, 4-(Trifluoromethyl)-o-anisic acid

AB20647PS-6631orb3026145SBB095905TD17132-methoxy-4-(trifluoromethyl)benzoic2-methoxy-4-(trifluoromethyl)benzoicacidSY105145

Database identifiers

CAS: 448-36-2
PubChem CID: 3690873
DTXSID: DTXSID00395100
EC Number: 825-368-7

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 239

Physicochemical properties

Melting point: 125 · 125-130℃
storage temp.: Store at room temperature
Appearance: Off-white to light yellow Solid
Water Solubility: Slightly soluble in water.
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
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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.