CAS 14944-00-4 2,3,4,5-Tetrahydro-1,4-benzothiazepin-5-one (HCID 5227098)

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Basic information

CAS: 14944-00-4
Standard SMILES: O=C1NCCSc2ccccc21
InChIKey: FSBGEQZKWJSKIW-UHFFFAOYSA-N
Molecular formula: C9H9NOS
Average molar mass: 179.24 g/mol
Monoisotopic mass: 179.04048491

Names & identifiers

Preferred name: 2,3,4,5-Tetrahydro-1,4-benzothiazepin-5-one
IUPAC: 3,4-dihydro-2H-1,4-benzothiazepin-5-one
English name: 3,4-dihydrobenzo[f][1,4]thiazepin-5(2H)-one
Molecular formula: C9H9NOS
Molecular weight: 179.24

Names & synonyms

2,3,4,5-TETRAHYDRO-1,4-BENZOTHIAZEPIN-5-ONERefChem:441654829-655-814944-00-43,4-Dihydrobenzo[f][1,4]thiazepin-5(2H)-one3,4-dihydro-1,4-benzothiazepin-5(2h)-one3,4-dihydro-2H-1,4-benzothiazepin-5-oneMFCD000307611,4-Benzothiazepin-5(2H)-one, 3,4-dihydro-2,3-Dihydro-1,4-benzothiazepin-5(4H)-oneAKOS022173508AS-41725

Show more names

3,4-dihydro-2H-1,4-benzothiazepin-5-one - [D83071]

SY139713EN300-111427Z12553725253,4-dihydro-1,4-benzothSCHEMBL5850195DTXSID40411510TQR0294dihydro-1,4-benzothiazepin-5-one

Database identifiers

CAS: 14944-00-4
PubChem CID: 5227098
DTXSID: DTXSID40411510
EC Number: 829-655-8
Nikkaji: J922.247B

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 183

Physicochemical properties

Melting point: 190 · 190-191 °C(Solv: methanol (67-56-1))
Boiling point: 420.7 · 420.7±25.0 °C(Predicted)
Density: 1.227 · 1.227±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 13.7 · 13.70±0.20(Predicted)
InChI: InChI=1S/C9H9NOS/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4H,5-6H2,(H,10,11)
InChIKey: FSBGEQZKWJSKIW-UHFFFAOYSA-N
SMILES: S1C2=CC=CC=C2C(=O)NCC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.