Cas no 839-75-8 (Benzeneacetonitrile, a-[4-(hydroxyimino)-2-methyl-2,5-cyclohexadien-1-ylidene]-)
![Benzeneacetonitrile, a-[4-(hydroxyimino)-2-methyl-2,5-cyclohexadien-1-ylidene]- structure](https://ossimg.kuujia.com/scimg/1000/839-75-8x500.png)
839-75-8 structure
Product Name:Benzeneacetonitrile, a-[4-(hydroxyimino)-2-methyl-2,5-cyclohexadien-1-ylidene]-
CAS No:839-75-8
MF:C15H12N2O
MW:236.268583297729
CID:731465
PubChem ID:6368269
Update Time:2025-04-19
Benzeneacetonitrile, a-[4-(hydroxyimino)-2-methyl-2,5-cyclohexadien-1-ylidene]- Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetonitrile, a-[4-(hydroxyimino)-2-methyl-2,5-cyclohexadien-1-ylidene]-
- (2E)-2-[(4E)-4-hydroxyimino-2-methylcyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile
- NSC 406634
- AC1Q4QD8
- DTXSID60422880
- 839-75-8
- NSC-406634
- NSC406634
-
- Inchi： 1S/C15H12N2O/c1-11-9-13(17-18)7-8-14(11)15(10-16)12-5-3-2-4-6-12/h2-9,18H,1H3/b15-14-,17-13+
- InChI Key： USQBNZUXODUGMS-GFSUVLCASA-N
- SMILES： ON=C1C=CC(=C(C#N)C2C=CC=CC=2)C(C)=C1 |c:1,5|
Computed Properties
- Exact Mass: 236.095
- Monoisotopic Mass: 236.095
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 18
- Rotatable Bond Count: 1
- Complexity: 494
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 56.4A^2
- XLogP3: 2.4
Experimental Properties
- Density: 1.09±0.1 g/cm3 (20 oC 760 Torr),
- Boiling Point: 409.7°Cat760mmHg
- Flash Point: 201.6°C
- Refractive Index: 1.587
- Solubility: Insuluble (2.0E-3 g/L) (25 oC),
- PSA: 56.38000
- LogP: 3.31008
Benzeneacetonitrile, a-[4-(hydroxyimino)-2-methyl-2,5-cyclohexadien-1-ylidene]- Related Literature
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Eunju Nam,Jiyeon Han,Sunhee Choi,Mi Hee Lim Chem. Commun., 2021,57, 7637-7640
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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