Basic information
- CAS
86213-20-9- Standard SMILES
COc1ccc(C=C(C#N)C(=O)O)cc1OC- InChIKey
DMACYVMZKYRYSL-UHFFFAOYSA-N- Molecular formula
- C12H11NO4
- Average molar mass
- 233.22 g/mol
- Monoisotopic mass
- 233.06880783
Names & identifiers
- Preferred name
- 2-Cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
- IUPAC
- 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
- English name
- alpha-Cyano-3,4-dimethoxycinnamic acid
- Molecular formula
- C12H11NO4
- Molecular weight
- 233.22
Names & synonyms
2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid86213-20-92-cyano-3-(3,4-dimethoxyphenyl)-2-propenoic acid2-Propenoic acid,2-cyano-3-(3,4-dimethoxyphenyl)-alpha-Cyano-3,4-dimethoxycinnamicacidSCHEMBL8638081SCHEMBL29538001DTXSID70346902DMACYVMZKYRYSL-UHFFFAOYSA-NMBA63052DB-369797alpha-Cyano-3,4-dimethoxycinnamic acid
Show more names
2-cyano-3-(3,4-dimethoxyphenyl)acrylic acid2-Propenoic acid, 2-cyano-3-(3,4-dimethoxyphenyl)-
Database identifiers
- CAS
86213-20-9- PubChem CID
- 616261
- DTXSID
DTXSID70346902
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 79.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 355
Physicochemical properties
- Melting point
- 204 · 204-208°C
- Boiling point
- 414.7 · 414.7±45.0 °C(Predicted)
- Density
- 1.276 · 1.276±0.06 g/cm3(Predicted)
- pka
- 0.76 · 0.76±0.10(Predicted)
Chemistry & industry
Suppliers8 total
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
深圳市星跃生物科技有限公司18124513697; 18124513697 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
深圳博泰尔生物技术有限公司13316949107 13316968096 · [email protected]
ORGANICA+49 3494636389 · [email protected]
Capot Chemical Co., Ltd+86 (0) 571 85 58 67 18
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
2 records
Compound notes
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