Basic information
- CAS
10380-41-3- Standard SMILES
N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1- InChIKey
VSXIZXFGQGKZQG-UHFFFAOYSA-N- Molecular formula
- C16H11NO2
- Average molar mass
- 249.26 g/mol
- Monoisotopic mass
- 249.07897859
Names & identifiers
- Preferred name
- 2-Cyano-3,3-diphenyl-2-propenoic acid
- IUPAC
- 2-cyano-3,3-diphenylprop-2-enoic acid
- English name
- 2-Cyano-3,3-diphenylpropenoic acid
- Molecular formula
- C16H11NO2
- Molecular weight
- 249.26
Names & synonyms
2-cyano-3,3-diphenylacrylic acidOJ7EUJ2L2U2-Propenoic acid, 2-cyano-3,3-diphenyl-3,3-diphenyl-2-cyanoacrylic acidUNII-OJ7EUJ2L2U2-cyano-3,3-diphenyl-2-propenoic acidDTXSID80431611alpha-Cyano-beta-diphenylacrylic acid.ALPHA.-CYANO-.BETA.-DIPHENYLACRYLIC ACIDRefChem:197740DTXCID3038244210380-41-3
Show more names
2-Cyano-3,3-diphenylpropenoic acid2-cyano-3,3-diphenylprop-2-enoic acid2-Cyano-3,3-diphenyl-2-propenoic Acid; 3,3-Diphenyl-2-cyanoacrylic Acid; a-Cyano-ss-diphenylacrylic Acid2-cyano-3,3-diphenyl-prop-2-enoic AcidSCHEMBL269364SCHEMBL105952342-cyano-3,3-diphenylacrylicacid2-Cyano-33-diphenylacrylic acid
Database identifiers
- CAS
10380-41-3- PubChem CID
- 9837816
- DTXSID
DTXSID80431611- UNII
- OJ7EUJ2L2U
- Nikkaji
- J81.500D
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 384
Physicochemical properties
- Melting point
- 212 °C · 212 °C
- Boiling point
- 376.6 · 376.6±30.0 °C(Predicted)
- Density
- 1.239 · 1.239±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 0.49 · 0.49±0.10(Predicted)
- color
- White to Off-White
- biological source
- synthetic
- InChI
- 1S/C16H11NO2/c17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H,18,19)
- InChIKey
- VSXIZXFGQGKZQG-UHFFFAOYSA-N
- SMILES
- N#CC(=C(c2ccccc2)c1ccccc1)C(=O)O
- FDA UNII
- 7 EUJ2L2U · OJ7EUJ2L2U
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 22 · NA.22
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses2-Cyano-3,3-diphenylacrylic Acid was used to study skin-permeable selective cyclooxygenaswe-2 inhibitor composition, and to study hydrophilic components of cosmetic compositions, such as in sunscreen.
Suppliers19 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Shanghai Safer Pharmaceutical Technology Co., Ltd.021-31761238 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海珂华生物科技有限公司021-60455363 18019463053 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
河南普赛化工产品有限公司0371-63357898 · [email protected]
江西弗莱医药科技有限公司15870833005 · [email protected]
天津康利欣科技有限公司18622939839
上海源叶生物科技有限公司13636370518 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
上海依赫生物科技有限公司021-68882955 17721395025 · [email protected]
卡斯诺化工有限公司86-13710190520 · [email protected]
武汉爱默尔特科技有限公司027-888-4366503 13986279625 · [email protected]
上海普黎康化工科技有限公司021-54321516 17717324060 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
Related reactions
2 records
Compound notes
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