p-(Methylsulphonyl)benzoic acid

HCID 77670

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Basic information

CAS: 4052-30-6
Standard SMILES: CS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: AJBWNNKDUMXZLM-UHFFFAOYSA-N
Molecular formula: C8H8O4S
Average molar mass: 200.21 g/mol
Monoisotopic mass: 200.01432974

Names & identifiers

Preferred name: p-(Methylsulphonyl)benzoic acid
IUPAC: 4-methylsulfonylbenzoic acid
English name: 4-Methylsulphonylbenzoic acid
Molecular formula: C8H8O4S
Molecular weight: 200.21

Names & synonyms

4052-30-64-(Methylsulfonyl)benzoic acidp-(Methylsulphonyl)benzoic acidEINECS 223-756-5DTXSID90193531NSC 11336RefChem:857953DTXCID30116022223-756-54-methylsulfonylbenzoic acidp-methylsulfonylbenzoic acid4-methylsulphonylbenzoic acid

Show more names

4-Methylsulphonyl4-Mesylbenzoic acidRARECHEM AL BO 11914-MethylsulphonylbenEtoricoxib Impurity 884-Carboxyphenyl methyl sulfone

4-(methylsulphonyl)benzoic acid4-Methanesulfonyl-benzoic acidBenzoic acid, 4-(methylsulfonyl)-4-methanesulfonylbenzoic acid4-Methylsulfonyl benzoic acidMFCD00007564Etoricoxib Impurity Dp-(methylsulfonyl)benzoic acid

Database identifiers

CAS: 4052-30-6
PubChem CID: 77670
DTXSID: DTXSID90193531
ChEMBL: CHEMBL99118
UNII: JH6TZZ7RC7
EC Number: 223-756-5
Nikkaji: J135.796D

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 79.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 280

Physicochemical properties

Melting point: 268 · 268-271 °C(lit.)
Boiling point: 307.93 °C · 307.93°C (rough estimate)
Density: 1.4787 · 1.4787 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: slight
pka: 1 · pK1:3.64 (25°C)
form: powder to crystal
color: White to Almost white
Water Solubility: slight
InChI: 1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: AJBWNNKDUMXZLM-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c1ccc(cc1)C(O)=O
CAS DataBase Reference: 4052 · 4052-30-6(CAS DataBase Reference)
FDA UNII: 6 TZZ7RC7 · JH6TZZ7RC7
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H302-H319
Precautionary statements: 261 · P261-P280a-P304+P340-P405-P501a-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22
Safety Statements: 24 · 24/25-26
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29163100 · 29163100
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.