Basic information
- CAS
30384-53-3- Standard SMILES
COS(=O)(=O)c1ccccc1[N+](=O)[O-]- InChIKey
BRRWEJXLJPHMBE-UHFFFAOYSA-N- Molecular formula
- C7H7NO5S
- Average molar mass
- 217.2 g/mol
- Monoisotopic mass
- 217.00449332
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 2-nitro-, methyl ester
- IUPAC
- methyl 2-nitrobenzenesulfonate
- English name
- Methyl 2-Nitrobenzenesulfonate
- Molecular formula
- C7H7NO5S
- Molecular weight
- 217.2
Names & synonyms
30384-53-3Benzenesulfonic acid, 2-nitro-, methyl esterDTXSID90184469RefChem:325535DTXCID50106960Methyl 2-nitrobenzenesulfonatemethyl 2-nitrobenzene-1-sulfonatemethyl o-nitrobenzenesulfonate2-nitrobenzenesulfonic acid methyl esterstarbld001958957DX2XHG3LSCHEMBL1317710
Show more names
SCHEMBL29508624Methyl 2-nitrobenzenesulfonate #MFCD00457544AKOS0036190582-nitrobenzene sulfonic acid methyl ester
Database identifiers
- CAS
30384-53-3- PubChem CID
- 169151
- DTXSID
DTXSID90184469- UNII
- 57DX2XHG3L
- Nikkaji
- J2.618.640D
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 301
Physicochemical properties
- Melting point
- 60 °C · 60 °C
- Boiling point
- 365 · 365.0±25.0 °C(Predicted)
- Density
- 1.453 · 1.453±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
Chemistry & industry
Applications
UsesMethyl 2-Nitrobenzenesulfonate is an intermediate used in the synthesis of Sanguinarium-13CD3 Chloride (S112502). Sanguinarium-13CD3 Chloride is the labeled analogue of Sanguinarium Chloride (S112500). Sanguinarium Chloride is a natural product with antimicrobial, anti-inflammatory, and anti-oxidant properties.
Upstream & downstream products
Upstream raw materials
Suppliers11 total
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
南京唯博特医药科技有限公司18066048793 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
山东博洛达生物科技有限公司0531-68651502 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
Related reactions
4 records
Compound notes
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