Basic information
- CAS
1126-62-1- Standard SMILES
N#CCc1ccc(O)c(O)c1- InChIKey
IXDSDBYUZFMVBW-UHFFFAOYSA-N- Molecular formula
- C8H7NO2
- Average molar mass
- 149.15 g/mol
- Monoisotopic mass
- 149.04767846
Names & identifiers
- Preferred name
- 2-(3,4-Dihydroxyphenyl)acetonitrile
- IUPAC
- 2-(3,4-dihydroxyphenyl)acetonitrile
- English name
- (3,4-Dihydroxyphenyl)acetonitrile
- Molecular formula
- C8H7NO2
- Molecular weight
- 149.15
Names & synonyms
2-(3,4-Dihydroxyphenyl)acetonitrile1126-62-1DTXSID80447959RefChem:251207DTXCID30398780(3,4-dihydroxyphenyl)acetonitrileDopamine Impurity 7MFCD002360113,4-dihydroxyBenzeneacetonitrile3,4-DIHYDROXYPHENYLACETONITRILE4,5-dihydroxyphenylacetonitrileSCHEMBL1465493
Show more names
Dopamine Impurity 35Dobutamine Impurity 45Difloxacin Impurity 7 (Difloxacin EP Impurity G)(3,4-DIHYDROXYPHENYL)ACETONITRILE ISO 9001：2015 REACH
CHEMBL5281899IXDSDBYUZFMVBW-UHFFFAOYSA-N(3,4-dihydroxy-phenyl)-acetonitrileBenzeneacetonitrile, 3,4-dihydroxy-2-(3,4-Dihydroxyphenyl)-acetonitrileAKOS006272215NS-01136DB-060227
Database identifiers
- CAS
1126-62-1- PubChem CID
- 10909727
- DTXSID
DTXSID80447959- ChEMBL
CHEMBL5281899- Nikkaji
- J950.118E
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 64.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 127 · 127-128 °C
- Boiling point
- 374.7 · 374.7±27.0 °C(Predicted)
- Density
- 1.325 · 1.325±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 9.35 · 9.35±0.10(Predicted)
- Appearance
- Light yellow to yellow Solid
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers31 total
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
天津掌心医药科技有限公司022-28219283 18522293726 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
Related reactions
49 records
Compound notes
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