Basic information
- CAS
937-51-9- Standard SMILES
N#CCCN1CCCCCC1- InChIKey
GDQLRKPUJAWNNP-UHFFFAOYSA-N- Molecular formula
- C9H16N2
- Average molar mass
- 152.24 g/mol
- Monoisotopic mass
- 152.13134852
Names & identifiers
- Preferred name
- 3-Perhydroazepin-1-ylpropiononitrile
- IUPAC
- 3-(azepan-1-yl)propanenitrile
- English name
- 3-HEXAMETHYLENEIMINOPROPIONITRILE
- Molecular formula
- C9H16N2
- Molecular weight
- 152.24
Names & synonyms
3-Perhydroazepin-1-ylpropiononitrileRefChem:504759213-330-73-(azepan-1-yl)propanenitrile937-51-93-azepan-1-ylpropanenitrile3-HEXAMETHYLENEIMINOPROPIONITRILE3-(Hexamethyleneimino)propionitrileMFCD00014116Propionitrile, 3-(hexahydro-1H-azepin-1-yl)-NSC-734981H-Azepine-1-propanenitrile, hexahydro-
Show more names
3-(azepan-1-yl)propionitrile3-(1-azepanyl)propanenitrile1-(3-AMINOPROPYL)AZACYCLOHEPTANEhexahydro-1h-azepine-1-propionitril1-(2-cyanoethyl)hexahydro-1h-azepineHEXAHYDRO-1H-AZEPINE-1-PROPIONITRILE3-HEXAMETHYLENEIMINOPROPIONITRILE 97%
3-azaperhydroepinylpropanenitrileEINECS 213-330-7NSC 734981H-Azepine-1-propionitrile, hexahydro-BRN 01105013-(Hexahydro-1H-azepin-1-yl)propionitrile5QS8H4WBL8NCIOpen2_000466
Database identifiers
- CAS
937-51-9- PubChem CID
- 70302
- DTXSID
DTXSID10239546- UNII
- 5QS8H4WBL8
- EC Number
- 213-330-7
- Nikkaji
- J298.529B
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 137
Physicochemical properties
- Boiling point
- 126 · 126-128°C 12mm
- Density
- 0.945 g/cm3 · 0.945 g/cm3
- RTECS
- 2480000 · UG2480000
- refractive index
- 1.4767 · 1.4767
- pka
- 8.32 · 8.32±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 QS8H4WBL8 · 5QS8H4WBL8
- Symbol(GHS)
- 6 · GHS06
- Hazard statements
- 301 · H301-H311-H315-H319-H332
- Precautionary statements
- 261 · P261-P280-P302+P352-P305+P351+P338-P321-P501a
- Risk Statements
- 20 · 20/21/22-36/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3276 · 3276
- HazardClass
- 6.1 · 6.1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- ridadr
- 3276
- risk_code
- 20/21/22-36/38
- Symbol(GHS)
- GHS06
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- Hazard statements
- H301-H311-H315-H319-H332
- Precautionary statements
- P261-P280-P302+P352-P305+P351+P338-P321-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers9 total
河北凡博医药科技有限公司15588346797 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海臻励生物科技有限公司021-16621358918; 18516310516;16621358918;13045646768 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…