2-(Propane-2-sulfonyl)aniline

HCID 12646366

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Basic information

CAS: 76697-50-2
Standard SMILES: CC(C)S(=O)(=O)c1ccccc1N
InChIKey: GMLAMRMKROYXNZ-UHFFFAOYSA-N
Molecular formula: C9H13NO2S
Average molar mass: 199.27 g/mol
Monoisotopic mass: 199.06669966

Names & identifiers

Preferred name: 2-(Propane-2-sulfonyl)aniline
IUPAC: 2-propan-2-ylsulfonylaniline
English name: 1-AMINO-2-(ISOPROPYLSULPHONYL)BENZENE
Molecular formula: C9H13NO2S
Molecular weight: 199.27

Names & synonyms

76697-50-22-(propane-2-sulfonyl)anilineDTXSID70505557RefChem:462053DTXCID60456367808-271-41-Amino-2-(isopropylsulphonyl)benzene2-(ISOPROPYLSULFONYL)ANILINE2-(Isopropylsulphonyl)anilineMFCD084456032-propan-2-ylsulfonylaniline1-Amino-2-(isopropylsulfonyl)benzene

Show more names

2-(isopropylsulfonyl)a362-(IsoPropylsulfonyl)Aniline2-(isopropylsulfonyl)benzenaMine2-(Isopropylsulphonyl)aniline 98%2-(Propane-2-sulfonyl)-phenylaMine

2-Aminophenyl isopropyl sulfone2-(propan-2-ylsulfonyl)aniline2-(propane-2-sulfonyl)phenylamineCS-M2891SB17678AC-29713SY028185EN300-65799

Database identifiers

CAS: 76697-50-2
PubChem CID: 12646366
DTXSID: DTXSID70505557
EC Number: 808-271-4
Nikkaji: J2.971.436C

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 68.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 253

Physicochemical properties

Melting point: 83 to · 83.0 to 87.0 °C
Boiling point: 381.1 · 381.1±34.0 °C(Predicted)
Density: 1.194 · 1.194±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
pka: -0.79 · -0.79±0.10(Predicted)
color: Beige
InChI: InChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3
InChIKey: GMLAMRMKROYXNZ-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC=C1S(C(C)C)(=O)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (60%)

Safety data

hs_code: 2930909899
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses2-Aminophenyl Isopropyl Sulfone is a reagent used in the synthesis of potent and selective anaplastic lymphoma kinase (ALK-5) inhibitors, used as an anti-tumor treatment.