N-(3-Chlorophenyl)-1-azepanecarboxamide
Basic information
- CAS
301681-03-8- Standard SMILES
O=C(Nc1cccc(Cl)c1)N1CCCCCC1- InChIKey
YUFQDZPPZGYQKQ-UHFFFAOYSA-N- Molecular formula
- C13H17ClN2O
- Average molar mass
- 252.74 g/mol
- Monoisotopic mass
- 252.1029409
Names & identifiers
- Preferred name
- N-(3-Chlorophenyl)-1-azepanecarboxamide
- IUPAC
- N-(3-chlorophenyl)azepane-1-carboxamide
- English name
- N-(3-chlorophenyl)-1-azepanecarboxamide
- Molecular formula
- C13H17ClN2O
- Molecular weight
- 252.74
Names & synonyms
N-(3-chlorophenyl)-1-azepanecarboxamideRefChem:826413645-282-1N-(3-chlorophenyl)azepane-1-carboxamide301681-03-8Cambridge id 5229666CBDivE_013757Azepane-1-carboxylic acid (3-chloro-phenyl)-amideMLS001209499F1724-0378CHEMBL1374758DTXSID70351713
Show more names
1H-Azepine-1-carboxamide, N-(3-chlorophenyl)hexahydro-
HMS2840I06STL063160AKOS000498491SMR000515471ST45045605azaperhydroepinyl-N-(3-chlorophenyl)carboxamideAB00076001-01AE-848/32800024
Database identifiers
- CAS
301681-03-8- PubChem CID
- 707668
- DTXSID
DTXSID70351713- ChEMBL
CHEMBL1374758- EC Number
- 645-282-1
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 252
Experimental & physicochemical properties
Solubility5.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 434.7 · 434.7±37.0 °C(Predicted)
- Density
- 1.228 · 1.228±0.06 g/cm3(Predicted)
- pka
- 13.48 · 13.48±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 335 · H335-H302-H318-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H335-H302-H318-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Suppliers
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Related reactions
0 records
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Compound notes
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