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

HCID 576503

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Basic information

CAS: 1701-57-1
Standard SMILES: c1ccc2c(c1)CCCCN2
InChIKey: MZBVNYACSSGXID-UHFFFAOYSA-N
Molecular formula: C10H13N
Average molar mass: 147.22 g/mol
Monoisotopic mass: 147.10479942

Names & identifiers

Preferred name: 2,3,4,5-tetrahydro-1H-1-benzazepine
IUPAC: 2,3,4,5-tetrahydro-1H-1-benzazepine
English name: 2,3,4,5-Tetrahydro-1H-benzo[b]azepine
Molecular formula: C10H13N
Molecular weight: 147.22

Names & synonyms

2,3,4,5-Tetrahydro-1H-1-benzazepineRefChem:441681837-248-12,3,4,5-Tetrahydro-1H-benzo[b]azepine1701-57-11H-1-Benzazepine, 2,3,4,5-tetrahydro-MFCD00272363tetrahydrobenzazepine1,2,3,4-tetrahydro-5H-1-benzazepineSCHEMBL8326SCHEMBL24119SCHEMBL155050

Show more names

5-Tetrahydro-1H-benzo[b]azepine2,3,4,5-Tetrahydro-1H-benzo[b]azepin2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE HYDROCHLORIDE

SCHEMBL378567orb3029529SCHEMBL1493703SCHEMBL1493705SCHEMBL13279465SCHEMBL13281552SCHEMBL21800939SCHEMBL29373532

Database identifiers

CAS: 1701-57-1
PubChem CID: 576503
DTXSID: DTXSID40341888
EC Number: 837-248-1
Nikkaji: J131.182D

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 122

Physicochemical properties

Melting point: 32 °C · 32 °C
Boiling point: 253 · 253-255 °C
Density: 1.03250061035156 g/cm3 · 1.03250061035156 g/cm3
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 5.22 · 5.22±0.20(Predicted)
Appearance: White to light brown Solid
InChI: InChI=1S/C10H13N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,5,7,11H,3-4,6,8H2
InChIKey: MZBVNYACSSGXID-UHFFFAOYSA-N
SMILES: N1C2=CC=CC=C2CCCC1
CAS DataBase Reference: 1701 · 1701-57-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H302-H319-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 2933998090 · 2933998090

Safety & regulation

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H302-H319-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P