Cas no 22754-64-9 ( )
structure
Product Name:
CAS No:22754-64-9
MF:C13H9BrS
MW:277.179561376572
CID:912459
PubChem ID:331618
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 5-bromo-1-methylbenzo[e][1]benzothiole
- AC1L79FQ
- NSC325330
- NSC-325330
- 22754-64-9
- DTXSID90318060
-
-
- Inchi： 1S/C13H9BrS/c1-8-7-15-12-6-11(14)9-4-2-3-5-10(9)13(8)12/h2-7H,1H3
- InChI Key： WEBIUZXRCVAARI-UHFFFAOYSA-N
- SMILES： BrC1=CC2=C(C(C)=CS2)C2C=CC=CC=21
Computed Properties
- Exact Mass: 275.96087
- Monoisotopic Mass: 275.961
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 15
- Rotatable Bond Count: 0
- Complexity: 243
- 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: 5.2
- Topological Polar Surface Area: 28.2?2
Experimental Properties
- Density: 1.543
- Boiling Point: 406.5°C at 760 mmHg
- Flash Point: 199.7°C
- Refractive Index: 1.745
- PSA: 0
- LogP: 5.12540
Related Literature
-
Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
-
Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
-
Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
-
Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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