Basic information
- CAS
102582-93-4- Standard SMILES
O=C(O)Cc1ccc(SC(F)(F)F)cc1- InChIKey
BFDKCZMYQOSTJG-UHFFFAOYSA-N- Molecular formula
- C9H7F3O2S
- Average molar mass
- 236.21 g/mol
- Monoisotopic mass
- 236.01188512
Names & identifiers
- Preferred name
- 4-(Trifluoromethylthio)phenylacetic acid
- IUPAC
- 2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
- English name
- 4-(Trifluoromethylthio)phenylacetic acid
- Molecular formula
- C9H7F3O2S
- Molecular weight
- 236.21
Names & synonyms
4-(Trifluoromethylthio)phenylacetic acid4-[(Trifluoromethyl)thio]phenylacetic acidDTXSID503807034-((Trifluoromethyl)thio)phenylacetic acidRefChem:517204DTXCID40331729622-471-7639-382-4102582-93-4243977-23-32-(4-((Trifluoromethyl)thio)phenyl)acetic acidBenzeneacetic acid, 4-[(trifluoromethyl)thio]-
Show more names
RARECHEM AL BO 08624-(Trifluoromethylthio)phenylacetic acid,97%{[4-(Trifluoromethyl)phenyl]thio}aceticacid97%{[4-(Trifluoromethyl)phenyl]thio}acetic acid 97%Acetic acid, 2-[[4-(trifluoromethyl)phenyl]thio]-{[4-(Trifluoromethyl)phenyl]sulphanyl}acetic acid, 4-[(Carboxymethyl)thio]benzotrifluoride
MFCD002363512-[4-(trifluoromethylsulfanyl)phenyl]acetic Acid{4-[(trifluoromethyl)sulfanyl]phenyl}acetic acid2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetic acid2-(4-(Trifluoromethylthio)phenyl)acetic acid2-[4-(trifluoromethylthio)phenyl]acetic acid2-[4-[(Trifluoromethyl)thio]phenyl]acetic Acid(4-trifluoromethylsulfanyl-phenyl)-acetic acid
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 114 · 114-118 °C(lit.)
- Boiling point
- 315.6 · 315.6±42.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.36 · 3.36±0.10(Predicted)
- CAS DataBase Reference
- 102582 · 102582-93-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 2930909899 · 2930909899
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2930909899
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers51 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
南京林叶化学试剂有限公司13376084917 13376082704 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [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]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
上海珂华生物科技有限公司021-60455363 18019463053 · [email protected]
Related reactions
30 records
Compound notes
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