Cas no 6637-40-7 (1-hexadecoxy-4-isothiocyanatobenzene)
6637-40-7 structure
Product Name:1-hexadecoxy-4-isothiocyanatobenzene
CAS No:6637-40-7
MF:C23H37NOS
MW:375.610985517502
CID:1708888
PubChem ID:23123
Update Time:2025-04-21
1-hexadecoxy-4-isothiocyanatobenzene Chemical and Physical Properties
Names and Identifiers
-
- 1-hexadecoxy-4-isothiocyanatobenzene
- WLN: SCNR DO16
- NSC52110
- p-Cetoxyphenylisothiocyanate
- 4-Hexadecyloxy-phenylisocyanat
- 4-hexadecyloxy-phenyl isocyanate
- BRN 3425268
- ISOTHIOCYANIC ACID, (p-CETOXYPHENYL) ESTER
- Benzene, 1-(hexadecyloxy)-4-isothiocyanato-
- AC1L2LPM
- 4-(Hexadecyloxy)phenyl isothiocyanate
- (p-Cetoxyphenyl)isothiocyanate
- NSC-52110
- 3-13-00-01130 (Beilstein Handbook Reference)
- 6637-40-7
- DTXSID70216595
- NSC 52110
-
- Inchi： 1S/C23H37NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-23-18-16-22(17-19-23)24-21-26/h16-19H,2-15,20H2,1H3
- InChI Key： QZYKAALLMYWYRA-UHFFFAOYSA-N
- SMILES： S=C=NC1C=CC(=CC=1)OCCCCCCCCCCCCCCCC
Computed Properties
- Exact Mass: 375.25981
- Monoisotopic Mass: 375.25958598g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 26
- Rotatable Bond Count: 17
- Complexity: 346
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 11.2
- Topological Polar Surface Area: 53.7?2
Experimental Properties
- PSA: 21.59
- LogP: 8.28100
1-hexadecoxy-4-isothiocyanatobenzene Related Literature
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
-
Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
-
Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
-
Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
-
Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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