CAS 13114-87-9 (3-Trifluoromethylphenyl)urea (HCID 25712)

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Basic information

CAS: 13114-87-9
Standard SMILES: NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: FQEIBEOBXKJAMZ-UHFFFAOYSA-N
Molecular formula: C8H7F3N2O
Average molar mass: 204.15 g/mol
Monoisotopic mass: 204.0510475

Names & identifiers

Preferred name: (3-Trifluoromethylphenyl)urea
IUPAC: [3-(trifluoromethyl)phenyl]urea
English name: 3-(TRIFLUOROMETHYL)PHENYLUREA
Molecular formula: C8H7F3N2O
Molecular weight: 204.15

Names & synonyms

13114-87-9[3-(trifluoromethyl)phenyl]ureaUrea, N-[3-(trifluoromethyl)phenyl]-Didemethylfluometuron(3-trifluoromethylphenyl)ureaUrea, N-(3-(trifluoromethyl)phenyl)-QA3K6C5P54(3-(Trifluoromethyl)phenyl)ureaNSC-136288DTXSID0065355(M-(TRIFLUOROMETHYL)PHENYL)UREATRIFLUOROMETHYL)PHENYL UREA, 3-(

Show more names

AKOS B0288243-(trifluoromethyl)phenylFluometuron-N,N-desmethyl[3-(trifluoromethyl)phenyl]-ure1-(3-Trifluoromethylphenyl) moy1-phenyl-3-(trifluoromethyl)urea3-(Trifluoromethyl)phenylurea98%

RefChem:69134DTXCID90340281-(3-(Trifluoromethyl)phenyl)urea3-(TRIFLUOROMETHYL)PHENYLUREA1-[3-(trifluoromethyl)phenyl]ureaN-[3-(trifluoromethyl)phenyl]ureaN-(3-Trifluoromethylphenyl)ureaUrea, [3-(trifluoromethyl)phenyl]-

Database identifiers

CAS: 13114-87-9
PubChem CID: 25712
DTXSID: DTXSID0065355
ChEMBL: CHEMBL1338939
UNII: QA3K6C5P54
EC Number: 236-040-2
Nikkaji: J266.756H

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 217

Experimental & physicochemical properties

PesticidesPesticide degradation product

LogP2.31

Physicochemical properties

Melting point: 101 · 101-103
Boiling point: 237 · 237.0±40.0 °C(Predicted)
Density: 1.425 · 1.425±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: crystalline needles
pka: 14.42 · 14.42±0.50(Predicted)
color: White
FDA UNII: 3 K6C5P54 · QA3K6C5P54
EPA Substance Registry System: 3 · [3-(Trifluoromethyl)phenyl]urea (13114-87-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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.