Basic information
- CAS
28177-79-9- Standard SMILES
N#Cc1cccc([N+](=O)[O-])c1O- InChIKey
ZUOCMGGILLTISV-UHFFFAOYSA-N- Molecular formula
- C7H4N2O3
- Average molar mass
- 164.12 g/mol
- Monoisotopic mass
- 164.02219199
Names & identifiers
- Preferred name
- 2-Hydroxy-3-nitrobenzonitrile
- IUPAC
- 2-hydroxy-3-nitrobenzonitrile
- English name
- 2-Hydroxy-3-nitro-benzonitrile
- Molecular formula
- C7H4N2O3
- Molecular weight
- 164.12
Names & synonyms
2-hydroxy-3-nitrobenzonitrile28177-79-92-HYDROXY-3-NITRO-BENZONITRILEMFCD00234257Benzonitrile, 2-?hydroxy-?3-?nitro-2-nitro-6-cyanophenol2-hydroxy-3-nitrobenzenecarbonitrile2-nitro-6cyanophenol6-cyano-2-nitrophenolSCHEMBL1344484SCHEMBL32691850DTXSID70499462
Show more names
ZUOCMGGILLTISV-UHFFFAOYSA-NBenzonitrile, 2-hydroxy-3-nitro-SBB046679STL414779AKOS005169401AKOS015922432GS-6069DA-26139
Database identifiers
- CAS
28177-79-9- PubChem CID
- 12468686
- DTXSID
DTXSID70499462
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 89.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Boiling point
- 265.1 · 265.1±30.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.94 · 3.94±0.24(Predicted)
- form
- powder
- color
- Dark yellow
- InChI
- InChI=1S/C7H4N2O3/c8-4-5-2-1-3-6(7(5)10)9(11)12/h1-3,10H
- InChIKey
- ZUOCMGGILLTISV-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC([N+]([O-])=O)=C1O
- HS Code
- 2926907090 · 2926907090
Safety & regulation
Safety data
- hs_code
- 2926907090
Chemistry & industry
Suppliers66 total
上海康恩博医药科技有限公司17510465506 · [email protected]
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Related reactions
12 records
Compound notes
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