CAS 191604-88-3 2-methoxy-5-(trifluoromethoxy)benzoic Acid (HCID 2775286)

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Basic information

CAS: 191604-88-3
Standard SMILES: COc1ccc(OC(F)(F)F)cc1C(=O)O
InChIKey: HURBWIHJHDFCGU-UHFFFAOYSA-N
Molecular formula: C9H7F3O4
Average molar mass: 236.14 g/mol
Monoisotopic mass: 236.02964336

Names & identifiers

Preferred name: 2-methoxy-5-(trifluoromethoxy)benzoic Acid
IUPAC: 2-methoxy-5-(trifluoromethoxy)benzoic acid
English name: 2-Methoxy-5-(trifluoromethoxy)benzoic acid
Molecular formula: C9H7F3O4
Molecular weight: 236.14

Names & synonyms

2-methoxy-5-(trifluoromethoxy)benzoic Acid191604-88-3Benzoic acid, 2-methoxy-5-(trifluoromethoxy)-VGQ30IF73BUNII-VGQ30IF73BDTXSID30379498RefChem:87845DTXCID30330524MFCD018620552-Methoxy-5-trifluoromethoxy-benzoic acid2-METHOXY-5-(TRIFLUOROMETHOXY)BENZOICACIDSCHEMBL987280

Show more names

RARECHEM AL BO 10353-TRIFLUOROMETHOXY-6-METHOXYBENZOIC ACID

SBB064646AKOS005257876PS-68912-methoxy-5-trifluoromethoxybenzoic acidAC-26056SY227855DB-347224CS-0081619

Database identifiers

CAS: 191604-88-3
PubChem CID: 2775286
DTXSID: DTXSID30379498
UNII: VGQ30IF73B
EC Number: 642-546-8

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 254

Physicochemical properties

Melting point: 63 · 63-65°C
Boiling point: 283.7 · 283.7±35.0 °C(Predicted)
Density: 1.419 · 1.419±0.06 g/cm3(Predicted)
pka: 3.71 · 3.71±0.10(Predicted)
form: crystalline solid
color: White
Sensitive: Air Sensitive
CAS DataBase Reference: 191604 · 191604-88-3(CAS DataBase Reference)
FDA UNII: 30 IF73B · VGQ30IF73B
Symbol(GHS): 7 · GHS07
Signal word: Danger
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-43
Safety Statements: 26 · 26-36/37/39-36/37

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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.