CAS 22821-70-1 Methyl 4-(methylsulfonyl)benzoate (HCID 6432253)

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Basic information

CAS: 22821-70-1
Standard SMILES: COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: GUGXKWUWYBKREL-UHFFFAOYSA-N
Molecular formula: C9H10O4S
Average molar mass: 214.24 g/mol
Monoisotopic mass: 214.0299798

Names & identifiers

Preferred name: Methyl 4-(methylsulfonyl)benzoate
IUPAC: methyl 4-methylsulfonylbenzoate
English name: 4-Methanesulfonyl-benzoic acid methyl ester
Molecular formula: C9H10O4S
Molecular weight: 214.24

Names & synonyms

22821-70-1methyl 4-(methylsulfonyl)benzoatemethyl 4-methanesulfonylbenzoatemethyl 4-methylsulfonylbenzoate4-Methanesulfonyl-benzoic acid methyl esterMFCD00100037Benzoic acid, 4-(methylsulfonyl)-, methyl esterMethyl4-(Methylsulfonyl)benzoate4-CH3SO2-C6H4-COOCH3methyl p-methylsulfonylbenzoateSCHEMBL2228992DTXSID90424079

Show more names

RARECHEM AL BF 0606

Methyl 4-(methanesulfonyl)benzoateAKOS008902910AC-18793CS-11500SY022694CS-0130067EN300-69618F210869

Database identifiers

CAS: 22821-70-1
PubChem CID: 6432253
DTXSID: DTXSID90424079
EC Number: 190-612-5
Nikkaji: J461.274D

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 68.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 293

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 118 · 118-120 °C
Boiling point: 377.8 · 377.8±34.0 °C(Predicted)
Density: 1.266 · 1.266±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
Appearance: White to off-white Solid
InChI: 1S/C9H10O4S/c1-13-9(10)7-3-5-8(6-4-7)14(2,11)12/h3-6H,1-2H3
InChIKey: GUGXKWUWYBKREL-UHFFFAOYSA-N
SMILES: O=S(C(C=C1)=CC=C1C(OC)=O)(C)=O
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

Safety data

wgk: WGK 3
hs_code: 2916310090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Suppliers37 total

上海康恩博医药科技有限公司17510465506 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

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

山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]

Related reactions

1 records

New reaction record

HRID 64846As productuspto-grants-1986_09

Compound notes

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