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Basic information
- CAS
154371-25-2- Standard SMILES
NC(=S)Nc1ccc(F)c(Cl)c1- InChIKey
OVJVZVPEMXLKOE-UHFFFAOYSA-N- Molecular formula
- C7H6ClFN2S
- Average molar mass
- 204.65 g/mol
- Monoisotopic mass
- 203.99242509
Overview
N-(3-chloro-4-fluorophenyl)thiourea is an organofluorine compound.
Names & identifiers
- Preferred name
- (3-Chloro-4-fluorophenyl)thiourea
- IUPAC
- (3-chloro-4-fluorophenyl)thiourea
- English name
- 1-(3-Chloro-4-fluorophenyl)-2-thiourea
- Molecular formula
- C7H6ClFN2S
- Molecular weight
- 204.65
Names & synonyms
(3-chloro-4-fluorophenyl)thioureaRefChem:400077808-751-3154371-25-23-chloro-4-fluorophenylthiourea1-(3-Chloro-4-fluorophenyl)-2-thioureaN-(3-chloro-4-fluorophenyl)thioureaMFCD015710811-(3-chloro-4-fluorophenyl)thioureaHMS1762F02A1AYMorb3170024
Show more names
Compound Fr13043(3-CHLORO-4-FLUORO-PHENYL)-THIOUREAThiourea, N-(3-chloro-4-fluorophenyl)-2-Chloro-1-fluoro-4-thioureidobenzene, 4-(Carbamothioylamino)-2-chloro-1-fluorobenzene
SCHEMBL32996804-fluoro-3-chlorophenylthioureaSCHEMBL22263165SCHEMBL30130073DTXSID20351607(3-chloro-4-luorophenyl)thioureaCHEBI:195044OVJVZVPEMXLKOE-UHFFFAOYSA-N
Database identifiers
- CAS
154371-25-2- PubChem CID
- 704698
- DTXSID
DTXSID20351607- ChEBI
CHEBI:195044
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Melting point
- 179 to · 179.0 to 183.0 °C
- Boiling point
- 295.9 · 295.9±50.0 °C(Predicted)
- Density
- 1.53 · 1.530±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- powder to crystal
- pka
- 11.78 · 11.78±0.70(Predicted)
- color
- White to Almost white
- InChI
- 1S/C7H6ClFN2S/c8-5-3-4(11-7(10)12)1-2-6(5)9/h1-3H,(H3,10,11,12)
- InChIKey
- OVJVZVPEMXLKOE-UHFFFAOYSA-N
- SMILES
- NC(=S)Nc1ccc(F)c(Cl)c1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
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
Warning
H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.2%)
Safety data
- wgk
- 3
- hs_code
- 2930909899
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P501-P270-P264-P301+P312+P330
Chemistry & industry
Suppliers31 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Aladdin Scientific[email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
苏州启航生物科技有限公司18662190603;18151111370 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
湖州清硫硅生物科技有限公司13626726938 · [email protected]
上海凯睿生物科技有限公司021-5068 3667/17749785980/1029026415; 17749785980 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）
Related reactions
1 records
Compound notes
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