Benzenamine, 4-(hexahydro-1H-azepin-1-yl)-

HCID 93643CAS 57356-18-0

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccc(N2CCCCCC2)cc1
InChIKey: RDUONPQXZRHVKQ-UHFFFAOYSA-N
Molecular formula: C12H18N2
Average molar mass: 190.28 g/mol
Monoisotopic mass: 190.14699858

Names & identifiers

Preferred name: Benzenamine, 4-(hexahydro-1H-azepin-1-yl)-
IUPAC: 4-(azepan-1-yl)aniline
English name: 4-(hexahydro-1H-azepin-1-yl)aniline
Molecular formula: C12H18N2
Molecular weight: 190.28

Names & synonyms

57356-18-0Benzenamine, 4-(hexahydro-1H-azepin-1-yl)-4-(Hexahydro-1H-azepin-1-yl)anilineN-(4'-Aminophenyl)hexamethylenimineEINECS 260-692-7DTXSID0069177RefChem:561862DTXCID9042203260-692-74-(azepan-1-yl)aniline4-(1-Azepanyl)aniline(4-azepan-1-ylphenyl)amine

Show more names

1-(4-Aminophenyl)azepane4-(Azepan-1-yl)aniline95%4-Azepan-1-ylaniline, HCl4-(Azepan-1-yl)aniline 95%Benzenamine,4-(hexahydro-1H-azepin-1-yl)-4-[(Hexahydro-1H-azepin)-1-yl]benzenamine(4-azepan-1-ylphenyl)amine(SALTDATA: 2HCl)1-(4-Aminophenyl)azepane, 1-(4-Aminophenyl)hexahydro-1H-azepine, 1-(4-Aminophenyl)homopiperidine

MFCD015364534-Azepan-1-yl-phenylamine4-azaperhydroepinylphenylamineMLS000068952SMR0000108374-azepanylaniline4-azepan-1-ylanilineOprea1_115278

Database identifiers

CAS: 57356-18-0
PubChem CID: 93643
DTXSID: DTXSID0069177
ChEMBL: CHEMBL1198356
EC Number: 260-692-7
Nikkaji: J349.141B

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 29.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 154

Physicochemical properties

Boiling point: 359.6 · 359.6±25.0 °C(Predicted)
Density: 1.047 · 1.047±0.06 g/cm3(Predicted)
storage temp.: -20 °C, · -20°C, protect from light
pka: 7.8 · 7.80±0.40(Predicted)
Appearance: Brown to black Liquid
EPA Substance Registry System: 4 · Benzenamine, 4-(hexahydro-1H-azepin-1-yl)- (57356-18-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.