1-Benzyl-1,4-diazepane

HCID 228365CAS 4410-12-2

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Basic information

Standard SMILES: c1ccc(CN2CCCNCC2)cc1
InChIKey: JTJTYCPQUOROFM-UHFFFAOYSA-N
Molecular formula: C12H18N2
Average molar mass: 190.28 g/mol
Monoisotopic mass: 190.14699858

Names & identifiers

Preferred name: 1-Benzyl-1,4-diazepane
IUPAC: 1-benzyl-1,4-diazepane
English name: 1-BENZYL-1,4-DIAZEPANE
Molecular formula: C12H18N2
Molecular weight: 190.28

Names & synonyms

1-benzyl-1,4-diazepaneDTXSID70281304RefChem:429717DTXCID30232458625-579-24410-12-21-BENZYLHOMOPIPERAZINEN-BenzylhomopiperazineMFCD008008581-Benzyl(hexahydro)-1,4-diazepinebenzyl homopiperazine1-Benzyl-[1,4]-diazepane

Show more names

BUTTPARK 33\08-211-Benzylhomopiperazine,98%1-Benzyl-1,4-diazepane ,98%1-Benzylhomopiperazine 95+%1-BENZYL-1,4-DIAZACYCLOHEPTANE1-(phenylmethyl)-1,4-diazepane

SCHEMBL255099HMS520E03NSC-21234CS-W015875FS-1467AB01166004-031-benzyl-1,4-diazaperhydroepine1H-1,4-Diazepine, hexahydro-1-(phenylmethyl)-

Database identifiers

CAS: 4410-12-2
PubChem CID: 228365
DTXSID: DTXSID70281304
EC Number: 625-579-2

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 15.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 152

Physicochemical properties

Melting point: 54 · 54-56 °C
Boiling point: 93 °C · 93 °C
Density: 1.028 g/mL · 1.028 g/mL at 25 °C
refractive index: 20 · n20/D 1.547
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: liquid
pka: 10.59 · 10.59±0.20(Predicted)
color: Clear
Sensitive: Air Sensitive
BRN: 147009 · 147009
InChI: 1S/C12H18N2/c1-2-5-12(6-3-1)11-14-9-4-7-13-8-10-14/h1-3,5-6,13H,4,7-11H2
InChIKey: JTJTYCPQUOROFM-UHFFFAOYSA-N
SMILES: C1CNCCN(C1)Cc2ccccc2
CAS DataBase Reference: 4410 · 4410-12-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36
RIDADR: 2735 · 2735
WGK Germany: 2 · 2
Hazard Note: Irritant
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29339900 · 29339900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (89.1%): 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)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.