Basic information
- CAS
175277-17-5- Standard SMILES
NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
CWRWOECVPKDZIC-UHFFFAOYSA-N- Molecular formula
- C9H6F6N2S
- Average molar mass
- 288.21 g/mol
- Monoisotopic mass
- 288.01558835
Names & identifiers
- Preferred name
- 1-[3,5-Bis(trifluoromethyl)phenyl]-2-thiourea
- IUPAC
- [3,5-bis(trifluoromethyl)phenyl]thiourea
- English name
- 1-[3,5-Bis(trifluoromethyl)phenyl]-2-thiourea
- Molecular formula
- C9H6F6N2S
- Molecular weight
- 288.21
Names & synonyms
175277-17-51-[3,5-Bis(trifluoromethyl)phenyl]-2-thiourea1-(3,5-bis(trifluoromethyl)phenyl)thiourea[3,5-bis(trifluoromethyl)phenyl]thiourea3,5-bis(trifluoromethyl)phenylthioureaThiourea, N-[3,5-bis(trifluoromethyl)phenyl]-MFCD000411721-[3,5-bis(trifluoromethyl)phenyl]thioureaN-[3,5-Bis(trifluoromethyl)phenyl]thioureaN-[3,5-Bis(Trifluoromethyl)Phenyl]-Thioureaamino{[3,5-bis(trifluoromethyl)phenyl]amino}methane-1-thioneMaybridge1_008805
Show more names
1-[3,5-Bis(Trifluoromethyl)Phenyl]-2-ThiN-[3,5-DI(TRIFLUOROMETHYL)PHENYL]THIOUREA3,5-Bis(trifluoromethyl)phenylthiourea 98%1-[3,5-DI(TRIFLUOROMETHYL)PHENYL]-2-THIOUREA3,5-Bis(trifluoromethyl)phenylthiourea, 98+%
C9H6F6N2SSCHEMBL260584HMS566I05DTXSID20371188CWRWOECVPKDZIC-UHFFFAOYSA-NSBB061815(3,5-bistrifluoromethylphenyl)thioureaAKOS022181174
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 291
Physicochemical properties
- Melting point
- 166 °C · 166 °C
- Boiling point
- 244.1 · 244.1±50.0 °C(Predicted)
- Density
- 1.561 · 1.561±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 12.24 · 12.24±0.70(Predicted)
- CAS DataBase Reference
- 175277 · 175277-17-5(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 280 f-P301+P310-P330-P501a · P280f-P301+P310-P330-P501a
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 22 · 22-36/37/39-45
- RIDADR
- 2811 · 2811
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- ridadr
- 2811
- hs_code
- 2930909899
- risk_code
- 20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-36/37/39-45
- hazard_class
- 6.1
- Hazard statements
- H301
- Precautionary statements
- P280f-P301+P310-P330-P501a
Chemistry & industry
Suppliers29 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
上海凯睿生物科技有限公司021-5068 3667/17749785980/1029026415; 17749785980 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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