Basic information
- CAS
1127-74-8- Standard SMILES
O=C1CCCNc2ccccc21- InChIKey
NKRKBYFBKLDCFB-UHFFFAOYSA-N- Molecular formula
- C10H11NO
- Average molar mass
- 161.2 g/mol
- Monoisotopic mass
- 161.08406397
Names & identifiers
- Preferred name
- 1,2,3,4-Tetrahydro-benzo(b)azepin-5-one
- IUPAC
- 1,2,3,4-tetrahydro-1-benzazepin-5-one
- English name
- 1,2,3,4-Tetrahydro-benzo[b]azepin-5-one
- Molecular formula
- C10H11NO
- Molecular weight
- 161.2
Names & synonyms
1,2,3,4-Tetrahydro-benzo[b]azepin-5-one1,2,3,4-Tetrahydro-benzo(b)azepin-5-oneRefChem:410549672-555-21127-74-81,2,3,4-tetrahydrobenzo[b]azepin-5-one1,2,3,4-tetrahydro-1-benzazepin-5-one1,2,3,4-Tetrahydrobenzoazepine-5-one1,2,3,4-Tetrahydro-5H-1-benzazepin-5-one3,4-dihydro-1H-benzo[b]azepin-5(2H)-one2,3,4,5-tetrahydro-1H-1-benzazepin-5-oneMFCD03426404
Show more names
Tovaptan impurity 131,2,3,4-tetrahydrobenzo[b]azepin-5-tone
5-oxo-2,3,4,5-tetrahydro-1H-benzazepine1234-Tetrahydrobenzo[b]azepin-5-one5H-1-BENZAZEPIN-5-ONE, 1,2,3,4-TETRAHYDRO-NSC1638361,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one3-Azabenzocyclohepten-7-onePU4T97G5YFSCHEMBL641073
Database identifiers
- CAS
1127-74-8- PubChem CID
- 294788
- DTXSID
DTXSID90303976- UNII
- PU4T97G5YF
- EC Number
- 672-555-2
- Nikkaji
- J1.644.017E
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Boiling point
- 314.6 · 314.6±12.0 °C(Predicted)
- Density
- 1.1 · 1.100±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- pka
- 3.05 · 3.05±0.20(Predicted)
- form
- Powder
- color
- White to light green
- InChI
- InChI=1S/C10H11NO/c12-10-6-3-7-11-9-5-2-1-4-8(9)10/h1-2,4-5,11H,3,6-7H2
- InChIKey
- NKRKBYFBKLDCFB-UHFFFAOYSA-N
- SMILES
- N1C2=CC=CC=C2C(=O)CCC1
- CAS DataBase Reference
- 1127 · 1127-74-8(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H332-H335-H312-H319-H302
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning 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+P351+P338, P317, 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 3 reports by companies from 3 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H332-H335-H312-H319-H302
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Related reactions
29 records
Compound notes
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