Cas no 1755-44-8 ( )
structure
Product Name:
CAS No:1755-44-8
MF:C12H14O
MW:174.238963603973
CID:906348
PubChem ID:5385792
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
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- NSC507288
- 1755-44-8
- NSC-507288
-
-
- Inchi： 1S/C12H14O/c1-2-6-12(10-13)9-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3/b12-9-
- InChI Key： FMWHWCCEBSGQQV-XFXZXTDPSA-N
- SMILES： O=C/C(=C\C1C=CC=CC=1)/CCC
Computed Properties
- Exact Mass: 174.10452
- Monoisotopic Mass: 174.104465
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 13
- Rotatable Bond Count: 4
- Complexity: 176
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 17.1
- XLogP3: 3.2
Experimental Properties
- Density: 0.984
- Boiling Point: 287.4°C at 760 mmHg
- Flash Point: 111.4°C
- Refractive Index: 1.546
- PSA: 17.07
- LogP: 3.06900
Related Literature
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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