Cas no 39826-79-4 (Benzo[b]thiophene-2-carbonitrile,3-(bromomethyl)-)
![Benzo[b]thiophene-2-carbonitrile,3-(bromomethyl)- structure](https://ossimg.kuujia.com/scimg/40000/39826-79-4x500.png)
39826-79-4 structure
Product Name:Benzo[b]thiophene-2-carbonitrile,3-(bromomethyl)-
CAS No:39826-79-4
MF:C10H6BrNS
MW:252.130340099335
CID:320253
PubChem ID:290637
Update Time:2025-04-19
Benzo[b]thiophene-2-carbonitrile,3-(bromomethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzo[b]thiophene-2-carbonitrile,3-(bromomethyl)-
- 3-(bromomethyl)-1-benzothiophene-2-carbonitrile
- AC1L6E6T
- AC1Q27OE
- AG-J-10439
- AR-1E7403
- CTK4I1946
- NSC154720
- NSC-154720
- 39826-79-4
- DTXSID10302865
-
- Inchi： 1S/C10H6BrNS/c11-5-8-7-3-1-2-4-9(7)13-10(8)6-12/h1-4H,5H2
- InChI Key： XBBNYJQKXZXKSZ-UHFFFAOYSA-N
- SMILES： BrCC1=C(C#N)SC2C=CC=CC1=2
Computed Properties
- Exact Mass: 250.94048
- Monoisotopic Mass: 250.94
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 234
- 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: 3.6
- Topological Polar Surface Area: 52?2
Experimental Properties
- Density: 1.63
- Boiling Point: 378.4°C at 760 mmHg
- Flash Point: 182.7°C
- Refractive Index: 1.698
- PSA: 23.79
- LogP: 3.66788
Benzo[b]thiophene-2-carbonitrile,3-(bromomethyl)- Related Literature
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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