Hexahydro-1H-azepine-1-acetonitrile

HCID 41164
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
54714-50-0
Standard SMILES
N#CCN1CCCCCC1
InChIKey
OHKGIEVCPHMZKY-UHFFFAOYSA-N
Molecular formula
C8H14N2
Average molar mass
138.21 g/mol
Monoisotopic mass
138.11569846

Names & identifiers

Preferred name
Hexahydro-1H-azepine-1-acetonitrile
IUPAC
2-(azepan-1-yl)acetonitrile
English name
Hexamethyleneiminoacetonitrile
Molecular formula
C8H14N2
Molecular weight
138.21

Names & synonyms

54714-50-0Hexahydro-1H-azepine-1-acetonitrileHexamethyleneiminoacetonitrile1H-AZEPINE-1-ACETONITRILE, HEXAHYDRO-BF3UXM6BK7Acetonitrile, (hexahydro-1H-azepin-1-yl)-EINECS 259-302-8NSC 74468BRN 01102332-(n-Hexamethyleneimino)acetonitrileUNII-BF3UXM6BK7NSC-74468
Show more names
azepan-1-ylacetonitrileHEXAMETHYLENEIMINOACETONITRILE21-Cyanomethylhexahydro-1H-azepineHexamethyleneiminoacetonitrile,97%hexahydro-1h-azepine-1-acetonitril
(1-AZEPANYL)ACETONITRILE(n-Hexamethyleneimino)acetonitrileDTXSID302031834-20-00-01431 (Beilstein Handbook Reference)RefChem:146034DTXCID30125674259-302-8OHKGIEVCPHMZKY-UHFFFAOYSA-N

Database identifiers

CAS
54714-50-0
PubChem CID
41164
DTXSID
DTXSID30203183
UNII
BF3UXM6BK7
EC Number
259-302-8
Nikkaji
J84.634A

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
27 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
10

Physicochemical properties

Boiling point
110 °C · 110 °C (18 mmHg)
Density
0.96 · 0.96
refractive index
1.4725 · 1.4725-1.4765
RTECS
2500000 · CM2500000
pka
5.39 · 5.39±0.20(Predicted)
EWG's Food Scores
1 · 1

Safety & regulation

Safety data

ridadr
3276
hs_code
29339980
risk_code
20/21/22
Signal word
Warning
Symbol(GHS)
GHS06
hazard_code
Xn

Chemistry & industry

Upstream & downstream products

Downstream products

Suppliers7 total

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
上海臻励生物科技有限公司021-16621358918; 18516310516;16621358918;13045646768 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

Loading…