Cas no 6948-55-6 (3,4-dioxymethylenebenzylidenephenylacetonitrile)
6948-55-6 structure
Product Name:3,4-dioxymethylenebenzylidenephenylacetonitrile
CAS No:6948-55-6
MF:C16H11NO2
MW:249.264044046402
CID:862972
PubChem ID:969848
Update Time:2025-04-19
3,4-dioxymethylenebenzylidenephenylacetonitrile Chemical and Physical Properties
Names and Identifiers
-
- 3,4-dioxymethylenebenzylidenephenylacetonitrile
- (Z)-3-(1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
- 3-(1,3-Benzodioxol-5-yl)-2-phenylacrylonitrile
- 3-benzo[1,3]dioxol-5-yl-2-phenyl-acrylonitrile
- AC1LJ7K2
- AG-G-70537
- Ambcb7775464
- HMS1690I09
- NSC55787
- NSC638628
- (Z)-3-(1,3-benzodioxol-5-yl)-2-phenyl-prop-2-enenitrile
- 6948-55-6
- 3,4-Dioxymethylene-p-isopropylphenylacetonitrile
- NSC 55787
- NSC 638628
- NSC-638628
- NSC-55787
- AKOS000605210
-
- Inchi： 1S/C16H11NO2/c17-10-14(13-4-2-1-3-5-13)8-12-6-7-15-16(9-12)19-11-18-15/h1-9H,11H2/b14-8+
- InChI Key： GNNCFMBWTKSMJN-RIYZIHGNSA-N
- SMILES： O1COC2C=CC(/C=C(\C#N)/C3C=CC=CC=3)=CC1=2
Computed Properties
- Exact Mass: 249.07903
- Monoisotopic Mass: 249.079
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 19
- Rotatable Bond Count: 2
- Complexity: 389
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 3.9
- Topological Polar Surface Area: 42.2?2
Experimental Properties
- Density: 1.264
- Boiling Point: 396.5°C at 760 mmHg
- Flash Point: 147.4°C
- Refractive Index: 1.662
- PSA: 42.25
- LogP: 3.47948
3,4-dioxymethylenebenzylidenephenylacetonitrile Related Literature
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
-
M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
-
Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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