Cas no 71095-27-7 (1-(6-bromo-1,3-benzodioxol-5-yl)ethanol)
71095-27-7 structure
Product Name:1-(6-bromo-1,3-benzodioxol-5-yl)ethanol
CAS No:71095-27-7
MF:C9H9BrO3
MW:245.069962263107
CID:976099
PubChem ID:323468
Update Time:2025-04-19
1-(6-bromo-1,3-benzodioxol-5-yl)ethanol Chemical and Physical Properties
Names and Identifiers
-
- 1-(6-bromo-1,3-benzodioxol-5-yl)ethanol
- NSC283823
- AC1L88OR
- NSC-283823
- 19114P
- NSC 283823
- 71095-27-7
- DTXSID90314466
-
- Inchi： 1S/C9H9BrO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3,5,11H,4H2,1H3
- InChI Key： JBLGTXYCRBVUSC-UHFFFAOYSA-N
- SMILES： BrC1C=C2C(=CC=1C(C)O)OCO2
Computed Properties
- Exact Mass: 243.97347
- Monoisotopic Mass: 243.97351g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 188
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.9
- Topological Polar Surface Area: 38.7?2
Experimental Properties
- PSA: 38.69
1-(6-bromo-1,3-benzodioxol-5-yl)ethanol Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
-
Martin R. Ward,Gary W. Copeland,Andrew J. Alexander Chem. Commun., 2010,46, 7634-7636
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