CAS 5857-42-1 4-Methoxybenzenesulfonic acid (HCID 604723)

Substructure search Find similar structures

Basic information

CAS: 5857-42-1
Standard SMILES: COc1ccc(S(=O)(=O)O)cc1
InChIKey: IWYVYUZADLIDEY-UHFFFAOYSA-N
Molecular formula: C7H8O4S
Average molar mass: 188.2 g/mol
Monoisotopic mass: 188.01432974

Names & identifiers

Preferred name: 4-Methoxybenzenesulfonic acid
IUPAC: 4-methoxybenzenesulfonic acid
English name: p-Methoxybenzenesulfonic acid
Molecular formula: C7H8O4S
Molecular weight: 188.2

Names & synonyms

4-Methoxybenzenesulfonic acid5857-42-1DTXSID30345471RefChem:1071038DTXCID20296544Benzenesulfonic acid, 4-methoxy-4-Methoxy-benzenesulfonic acidp-Methoxybenzenesulfonic acidMFCD086851244-methoxybenzene-1-sulfonic acidBenzenesulfonic acid, p-methoxy-4-Methoxybenzenesulfonicacid

Show more names

4-Methoxybenzensulfonic acid, 95%

4-methoxylbenzenesulfonic acidp-Methoxybenzenesulfonic Acid;SCHEMBL286762SCHEMBL294357SCHEMBL1373881SCHEMBL4904917SCHEMBL74173334-Methoxybenzenesulfonic acid #

Database identifiers

CAS: 5857-42-1
PubChem CID: 604723
DTXSID: DTXSID30345471
EC Number: 688-110-0
Nikkaji: J30.578B

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 72 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 220

Physicochemical properties

Melting point: 86 · 86-88℃
Boiling point: 193 · 193-194 °C(Press: 1 Torr)
Density: 1.381 · 1.381
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: -0.33 · -0.33±0.50(Predicted)
form: Crystalline Powder or Solid
color: White to pink
Stability: Hygroscopic
InChI: InChI=1S/C7H8O4S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKey: IWYVYUZADLIDEY-UHFFFAOYSA-N
SMILES: C1(S(O)(=O)=O)=CC=C(OC)C=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2909309090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362