Basic information
- CAS
99972-15-3- Standard SMILES
COc1cc(C=C(C#N)C#N)cc(Br)c1O- InChIKey
RMTVRMJDCJSEMW-UHFFFAOYSA-N- Molecular formula
- C11H7BrN2O2
- Average molar mass
- 279.09 g/mol
- Monoisotopic mass
- 277.96909
Names & identifiers
- Preferred name
- Malononitrile, 5-bromovanillylidene-
- IUPAC
- 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
- English name
- Propanedinitrile, 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylene]-
- Molecular formula
- C11H7BrN2O2
- Molecular weight
- 279.09
Names & synonyms
99972-15-3MALONONITRILE, 5-BROMOVANILLYLIDENE-DTXSID80244364RefChem:1088776DTXCID801668552-(3-bromo-4-hydroxy-5-methoxybenzylidene)malononitrile2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile(3-bromo-4-hydroxy-5-methoxybenzylidene)malononitrileBRN 33240205-Bromo vanillylidenemalononitrile4-10-00-02306 (Beilstein Handbook Reference)CHEMBL77298
Show more names
Propanedinitrile, 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylene]-
BDBM4334SCHEMBL4328828RMTVRMJDCJSEMW-UHFFFAOYSA-NAKOS002952031benzylidenemalononitrile (BMN) deriv. 18SR-010002029443-Bromo-4-hydroxy-5-methoxybenzylidene-malononitrileSR-01000202944-1
Database identifiers
- CAS
99972-15-3- PubChem CID
- 57591
- DTXSID
DTXSID80244364- ChEMBL
CHEMBL77298- Nikkaji
- J147.617C
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 77 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 358
Physicochemical properties
- Melting point
- 160 · 160-162 °C
- Boiling point
- 390.7 · 390.7±42.0 °C(Predicted)
- Density
- 1.621 · 1.621±0.06 g/cm3(Predicted)
- pka
- 5.91 · 5.91±0.23(Predicted)
Chemistry & industry
Suppliers1 total
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]
Related reactions
1 records
Compound notes
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