Amino 4-methylbenzene-1-sulfonate

HCID 10965249

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Basic information

CAS: 52913-14-1
Standard SMILES: Cc1ccc(S(=O)(=O)ON)cc1
InChIKey: OAIJQSLFIIMPOI-UHFFFAOYSA-N
Molecular formula: C7H9NO3S
Average molar mass: 187.22 g/mol
Monoisotopic mass: 187.03031432

Names & identifiers

Preferred name: Amino 4-methylbenzene-1-sulfonate
IUPAC: amino 4-methylbenzenesulfonate
English name: HydroxylaMine, O-[(4-Methylphenyl)sulfonyl]-
Molecular formula: C7H9NO3S
Molecular weight: 187.21626

Names & synonyms

Amino 4-methylbenzene-1-sulfonateRefChem:557495840-347-2O-tosylhydroxylamine52913-14-1AMINO 4-METHYLBENZENESULFONATEHydroxylamine, O-[(4-methylphenyl)sulfonyl]-O-tosyl-hydroxylamineSCHEMBL928206SCHEMBL8482569OAIJQSLFIIMPOI-UHFFFAOYSA-NDTXSID401044900

Show more names

O-p-ToluenesulfonylhydroxylamineO-(p-Tolylsulfonyl)hydroxylamine DISCONTINUEDBenzenesulfonic acid, 4-methyl-, azanyl ester

O-(p-toluenesulfonyl)-hydroxylamineAKOS022178060DB-188834EN300-137607A1-02819

Database identifiers

CAS: 52913-14-1
PubChem CID: 10965249
DTXSID: DTXSID401044900
EC Number: 840-347-2
Nikkaji: J1.449.187B

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 224

Physicochemical properties

Melting point: 400 · 400-410 °C
Boiling point: 500 °C · 500°C (rough estimate)
Density: 1.3553 · 1.3553 (rough estimate)
refractive index: 1.61 · 1.6100 (estimate)
pka: -2.14 · -2.14±0.70(Predicted)
Symbol(GHS): 1 · GHS01
Signal word: Danger
Hazard statements: 204 · H204-H242
Precautionary statements: 210 · P210-P240-P250-P280-P370+P380-P372-P373-P374-P401-P501-P210-P220-P234-P280-P370+P378-P403+P235-P411-P420-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H204 (100%): Fire or projection hazard [Warning Explosives]；H242 (100%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides]

P210, P230, P234, P235, P236, P240, P250, P280, P370+P378, P370+P380+P375, P401, P403, P410, P411, P420, P501, and P503 (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 CategoriesExpl. 1.4 (100%)；Org. Perox. D (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS01
Hazard statements: H204-H242
Precautionary statements: P210-P240-P250-P280-P370+P380-P372-P373-P374-P401-P501-P210-P220-P234-P280-P370+P378-P403+P235-P411-P420-P501