4-Fluorobenzenesulfonic acid

HCID 46886

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 368-88-7
Standard SMILES: O=S(=O)(O)c1ccc(F)cc1
InChIKey: WVSYONICNIDYBE-UHFFFAOYSA-N
Molecular formula: C6H5FO3S
Average molar mass: 176.17 g/mol
Monoisotopic mass: 175.99434324

Names & identifiers

Preferred name: 4-Fluorobenzenesulfonic acid
IUPAC: 4-fluorobenzenesulfonic acid
English name: 4-FLUOROBENZENESULFONIC ACID
Molecular formula: C6H5FO3S
Molecular weight: 176.17

Names & synonyms

4-fluorobenzenesulfonic acid4-Fluorobenzenesulphonic acid368-88-7DTXSID80190276RefChem:1070684DTXCID90112767206-714-04-Fluoro-benzenesulfonic acidBenzenesulfonic acid, 4-fluoro-MFCD066582534-FluorobenzenesulphonicAcidp-Fluorobenzenesulfonic acid

Show more names

p-Fluorophenylsulfonic acidBenzene-1-fluoro-4-sulfonic acid

4-fluorobenzene-1-sulfonic acidEINECS 206-714-0SCHEMBL661964-fluoro-benzene-sulfonic acidSCHEMBL1346329SCHEMBL8901059P-FLUOROBENZENSULFONIC ACIDNSC43021

Database identifiers

CAS: 368-88-7
PubChem CID: 46886
DTXSID: DTXSID80190276
EC Number: 206-714-0
Nikkaji: J213.556F

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 210

Physicochemical properties

Melting point: 87 ℃ · 87℃
Density: 1.513 · 1.513
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: -0.66 · -0.66±0.50(Predicted)
color: White
Water Solubility: 434.9 g/L · 434.9g/L(21.3 ºC)
InChI: InChI=1S/C6H5FO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKey: WVSYONICNIDYBE-UHFFFAOYSA-N
SMILES: C1(S(O)(=O)=O)=CC=C(F)C=C1
CAS DataBase Reference: 368 · 368-88-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2904100090 · 2904100090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2904100090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses4-Fluorobenzenesulphonic Acid is used as a reactant in the synthesis of HCV inhibitors based on thiazolone scaffold.

Upstream & downstream products

Downstream products

4-Fluorothiophenol

Suppliers48 total

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海淖沁生物科技有限公司400-1125320 13774248860 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

8 records

New reaction record

HRID 637811As reactantuspto-grants-1985_12

HRID 813306As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 836169As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1122812As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1545868As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1823789As productuspto-grants-2006_05

HRID 2140615As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

HRID 2318402As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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