2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

HCID 577192

Notes Reactions

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Basic information

CAS: 6516-89-8
Standard SMILES: c1ccc2c(c1)NCCCN2
InChIKey: WFDUOXJKEHADRT-UHFFFAOYSA-N
Molecular formula: C9H12N2
Average molar mass: 148.2 g/mol
Monoisotopic mass: 148.10004838

Names & identifiers

Preferred name: 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
IUPAC: 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
English name: 2,3,4,5-TETRAHYDRO-1H-BENZO[B][1,4]DIAZEPINE
Molecular formula: C9H12N2
Molecular weight: 148.21

Names & synonyms

2,3,4,5-Tetrahydro-1H-1,5-benzodiazepineRefChem:441675849-636-86516-89-82,3,4,5-TETRAHYDRO-1H-BENZO[B][1,4]DIAZEPINEMFCD062454431H-1,5-Benzodiazepine, 2,3,4,5-tetrahydro-1,2,3,4-Tetrahydro-1,5-benzodiazepineSCHEMBL293197SCHEMBL796123SCHEMBL796124tetrahydro-1,5-benzodiazepine

Show more names

Domperidone Impurity 172,3,4,5-Tetrahydro-1H-benzo[b][1,4]diaze

SCHEMBL6415547DTXSID40341944tetrahydro-1H-1,5-benzodiazepineAKOS005254665SY185427DB-005819DB-180843CS-0126745

Database identifiers

CAS: 6516-89-8
PubChem CID: 577192
DTXSID: DTXSID40341944
EC Number: 849-636-8
Nikkaji: J103.244E

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 24.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 111

Physicochemical properties

Melting point: 103 °C · 103 °C
Boiling point: 296 · 296.0±10.0 °C(Predicted)
Density: 1.014 · 1.014±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 8.79 · 8.79±0.20(Predicted)
Appearance: Light yellow to brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313
Hazard Codes: Xi
HS Code: 2933998090 · 2933998090

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, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
Hazard statements: H315-H319-H335
Precautionary statements: P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313