2-[(4-Fluorophenyl)sulfanyl]acetic acid
Basic information
- CAS
332-51-4- Standard SMILES
O=C(O)CSc1ccc(F)cc1- InChIKey
HQEROVXUKINLPI-UHFFFAOYSA-N- Molecular formula
- C8H7FO2S
- Average molar mass
- 186.21 g/mol
- Monoisotopic mass
- 186.0150788
Names & identifiers
- Preferred name
- 2-[(4-Fluorophenyl)sulfanyl]acetic acid
- IUPAC
- 2-(4-fluorophenyl)sulfanylacetic acid
- English name
- (4-Fluorophenylthio)acetic acid
- Molecular formula
- C8H7FO2S
- Molecular weight
- 186.2
Names & synonyms
2-((4-fluorophenyl)thio)acetic acid2-[(4-fluorophenyl)thio]acetic acid2-[(4-fluorophenyl)sulfanyl]acetic acid2-((4-fluorophenyl)sulfanyl)acetic acidRefChem:449244670-571-4332-51-4(4-Fluorophenylthio)Acetic Acid2-(4-fluorophenylthio)acetic acid2-(4-fluorophenyl)sulfanylacetic acid[(4-fluorophenyl)thio]acetic acidMFCD00219825
Show more names
BUTTPARK 51\07-082-[(4-fluorophenyl)thio]acetate2-(4-Fluorophenylthio)aceticacid97%Acetic acid, 2-[(4-fluorophenyl)thio]-
[(4-fluorophenyl)sulfanyl]acetic acidF0917-0657Maybridge1_004918RARECHEM AL BO 07752-(p-Fluorophenylthio)acetic acid2-(4-Fluorophenylthio)acetic acid 97%SCHEMBL306884(p-fluorophenylthio)acetic acid
Database identifiers
- CAS
332-51-4- PubChem CID
- 736197
- EC Number
- 670-571-4
- Nikkaji
- J324.978F
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Melting point
- 76 · 76-79°C
- Boiling point
- 315.4 · 315.4±27.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 3.27 · 3.27±0.10(Predicted)
- Appearance
- White to off-white Solid
- CAS DataBase Reference
- 332 · 332-51-4(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
- C,Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39-37/39
- HazardClass
- CORROSIVE
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 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- hs_code
- 2930909899
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- C,Xi
- safety_code
- 26-36/37/39-37/39
- hazard_class
- CORROSIVE
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
3 records
Compound notes
Loading…