CAS 52206-05-0 1-Acetyl-2,3-dihydro-1H-indole-5-sulfonyl chloride (HCID 14024596)

Substructure search Find similar structures

Basic information

CAS: 52206-05-0
Standard SMILES: CC(=O)N1CCc2cc(S(=O)(=O)Cl)ccc21
InChIKey: QNFXLCHANYHGIF-UHFFFAOYSA-N
Molecular formula: C10H10ClNO3S
Average molar mass: 259.71 g/mol
Monoisotopic mass: 259.00699186

Names & identifiers

Preferred name: 1-Acetyl-2,3-dihydro-1H-indole-5-sulfonyl chloride
IUPAC: 1-acetyl-2,3-dihydroindole-5-sulfonyl chloride
English name: 1-Acetyl-2,3-dihydro-1H-indole-5-sulfonyl chloride
Molecular formula: C10H10ClNO3S
Molecular weight: 259.71

Names & synonyms

52206-05-01-acetyl-2,3-dihydro-1H-indole-5-sulfonyl chlorideDTXSID50554487RefChem:227291DTXCID30505270821-213-21-acetylindoline-5-sulfonyl chloride1-acetyl-5-indolinesulfonoyl chloride1-acetyl-2,3-dihydroindole-5-sulfonyl chlorideMFCD07368558n-acetylindoline-5-sulphonyl chloride1H-Indole-5-sulfonyl chloride, 1-acetyl-2,3-dihydro-

Show more names

N-Acetylindoline-5-sulfonyl chloride1-Acetylindoline-5-sulphonylchloride97%1-Acetylindoline-5-sulfonylchloride,97%yl-2,3-dihydroindole-5-sulfonyl chloride

1-acetylindoline-5-sulphonyl chloride1-acetyl-5-(chlorosulfonyl)indoline1-acetyl-5-indolinesulfonyl chlorideSCHEMBL1021359SCHEMBL29737158QNFXLCHANYHGIF-UHFFFAOYSA-NALBB-014662BUTTPARK 120\07-98

Database identifiers

CAS: 52206-05-0
PubChem CID: 14024596
DTXSID: DTXSID50554487

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 389

Physicochemical properties

Melting point: 172 °C · 172 °C
Boiling point: 499 · 499.0±45.0 °C(Predicted)
Density: 1.463 · 1.463±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder
pka: -3.49 · -3.49±0.20(Predicted)
color: White
Sensitive: Moisture Sensitive
InChI: InChI=1S/C10H10ClNO3S/c1-7(13)12-5-4-8-6-9(16(11,14)15)2-3-10(8)12/h2-3,6H,4-5H2,1H3
InChIKey: QNFXLCHANYHGIF-UHFFFAOYSA-N
SMILES: N1(C(C)=O)C2=C(C=C(S(Cl)(=O)=O)C=C2)CC1
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2933998090
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Corrosive
hazard_class: 8
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a