CAS 1736-70-5 3-(Trifluoromethyl)phenylthiourea (HCID 735844)

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Basic information

CAS: 1736-70-5
Standard SMILES: NC(=S)Nc1cccc(C(F)(F)F)c1
InChIKey: WKRUQAYFMKZMPJ-UHFFFAOYSA-N
Molecular formula: C8H7F3N2S
Average molar mass: 220.22 g/mol
Monoisotopic mass: 220.02820388

Names & identifiers

Preferred name: 3-(Trifluoromethyl)phenylthiourea
IUPAC: [3-(trifluoromethyl)phenyl]thiourea
English name: 3-(Trifluoromethyl)phenylthiourea
Molecular formula: C8H7F3N2S
Molecular weight: 220.22

Names & synonyms

3-(Trifluoromethyl)phenylthioureaDTXSID20352856RefChem:496414DTXCID80303920625-776-31736-70-51-(3-(Trifluoromethyl)phenyl)thiourea[3-(Trifluoromethyl)phenyl]thiourea1-[3-(Trifluoromethyl)phenyl]-2-thioureaN-[3-(trifluoromethyl)phenyl]thioureaThiourea, N-[3-(trifluoromethyl)phenyl]-MFCD00041171

Show more names

DK586DKSI192à,à,à-trifluoro-m-tolylthiourea3-METHYL-5-(CHLOROMETHYL)PYRIDINE HCL1-[3-(Trifluoromethyl)phenyl]thioureaalpha,alpha,alpha-Trifluoro-m-tolylthiourea

amino{[3-(trifluoromethyl)phenyl]amino}methane-1-thioneThiourea, [3-(trifluoromethyl)phenyl]-NSC5278023-trifluoromethylphenylthioureaSCHEMBL230618SCHEMBL3826992SCHEMBL38269933-Trifluoromethylphenyl thiourea

Database identifiers

CAS: 1736-70-5
PubChem CID: 735844
DTXSID: DTXSID20352856
EC Number: 625-776-3
Nikkaji: J265.467I

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 70.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 104 · 104-108 °C(lit.)
Boiling point: 264.6 · 264.6±50.0 °C(Predicted)
Density: 1.457 · 1.457±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 12.46 · 12.46±0.70(Predicted)
Appearance: White to off-white Solid
BRN: 2695477 · 2695477
InChI: 1S/C8H7F3N2S/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)
InChIKey: WKRUQAYFMKZMPJ-UHFFFAOYSA-N
SMILES: NC(=S)Nc1cccc(c1)C(F)(F)F
CAS DataBase Reference: 1736 · 1736-70-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (89.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (89.4%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: 2811
hs_code: 2930909899
risk_code: 20/22-36-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302+H332-H317-H319
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Sens. 1
Precautionary statements: P261-P280-P301+P312-P302+P352-P304+P340+P312-P305+P351+P338