Basic information
- CAS
459-05-2- Standard SMILES
NC(=S)Nc1ccc(F)cc1- InChIKey
BRWKXKNZRVALNZ-UHFFFAOYSA-N- Molecular formula
- C7H7FN2S
- Average molar mass
- 170.21 g/mol
- Monoisotopic mass
- 170.03139744
Names & identifiers
- Preferred name
- 4-Fluorophenylthiourea
- IUPAC
- (4-fluorophenyl)thiourea
- English name
- 1-(4-Fluorophenyl)-2-thiourea
- Molecular formula
- C7H7FN2S
- Molecular weight
- 170.21
Names & synonyms
4-fluorophenylthioureaN-(4-Fluorophenyl)thioureaRefChem:523466625-867-8459-05-21-(4-fluorophenyl)thiourea1-(4-Fluorophenyl)-2-thiourea(4-Fluorophenyl)thioureaMFCD00041180p-fluorophenylthioureaamino[(4-fluorophenyl)amino]methane-1-thioneThiourea, (4-fluorophenyl)-
Show more names
AURORA 23199AKOS BBS-000007211-(4-FLUOROPHENYL)-2LABOTEST-BB LT004543064fluorobenzenethiourea4-Fluorophenylthiourea,99%(4-Fluorophenyl)thiourea98%(4-Fluorophenyl)thiourea>
(4-fluoro-phenyl)-thiourea8P4(4-fluorophenyl)-thioureaSCHEMBL145719N-(4-Fluorophenyl)thiourea #SCHEMBL3114418SCHEMBL45017191-[p-Fluorophenyl]-2-thiourea
Database identifiers
- CAS
459-05-2- PubChem CID
- 693061
- DTXSID
DTXSID30351173- EC Number
- 625-867-8
- Nikkaji
- J258.187F
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 143
Physicochemical properties
- Melting point
- 163 · 163-167 °C(lit.)
- Boiling point
- 264.2 · 264.2±42.0 °C(Predicted)
- Density
- 1.397 · 1.397±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 13.04 · 13.04±0.70(Predicted)
- color
- White to Almost white
- BRN
- 2803645 · 2803645
- InChI
- 1S/C7H7FN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
- InChIKey
- BRWKXKNZRVALNZ-UHFFFAOYSA-N
- SMILES
- NC(=S)Nc1ccc(F)cc1
- CAS DataBase Reference
- 459 · 459-05-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
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 (97.9%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, 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. 3 (97.9%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- YU1400000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29309090
- risk_code
- 25-36
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T,Xi
- hazard_note
- Toxic
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- II
- Hazard statements
- H301-H319
Chemistry & industry
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[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]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Related reactions
10 records
Compound notes
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