Basic information
- CAS
4274-38-8- Standard SMILES
[Cl-].[NH3+]c1cc(C(F)(F)F)ccc1S- InChIKey
FIAGYDIJZOWVAB-UHFFFAOYSA-N- Molecular formula
- C7H7ClF3NS
- Average molar mass
- 229.65 g/mol
- Monoisotopic mass
- 228.9939826
Overview
See other relationships...
Names & identifiers
- Preferred name
- [2-Sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride
- IUPAC
- [2-sulfanyl-5-(trifluoromethyl)phenyl]azanium chloride
- English name
- 3-Amino-4-mercaptobenzotrifluoride hydrochloride
- Molecular formula
- C7H7ClF3NS
- Molecular weight
- 229.65
Names & synonyms
3-AMINO-4-MERCAPTOBENZOTRIFLUORIDE, HCLAT-BTFTIMTEC-BB SBB003287LABOTEST-BB LT00452166Benzocaine Impurity 153-AMINO-4-THIOBENZOTRIFLUORIDE2-AMINO-4-(TRIFLUOROMETHYL)THIOPHENOL, HCL2-MERCAPTO-5-(TRIFLUOROMETHYL)ANILINE, HCL2-Thio-5-(trifluoromethyl)aniline hydrochloride3-Amino-4-mercaptobenzotrifluoride hydrochloride
Database identifiers
- CAS
4274-38-8- PubChem CID
- 45075640
Properties
Computed structural properties
- Topological polar surface area
- 28.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Melting point
- 196 · 196-198 °C(lit.)
- Density
- 2.46 · 2.46
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- Sensitive
- Hygroscopic
- BRN
- 4273774 · 4273774
- InChI
- InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
- InChIKey
- FIAGYDIJZOWVAB-UHFFFAOYSA-N
- SMILES
- C(F)(F)(F)C1=CC=C(S)C(N)=C1.Cl
- CAS DataBase Reference
- 4274 · 4274-38-8(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- 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.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN2811
- hs_code
- 2930909899
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T
- hazard_note
- Toxic
- safety_code
- 26-37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride may be used in the synthesis of 6-trifluoromethyl-4H-1,4-benzothiazines, via condensation and oxidative cyclization with β-di-carbonyl compounds.
Upstream & downstream products
Downstream products
Suppliers89 total
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
weifang runzhong fine chemical co., ltd536-7868377 +8618653686003 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
河南闰霖化工有限公司+86-18738066252; +86-18738066252 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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