3-Bromo-5-methylphenylacetonitrile - CAS 871116-91-5
Catalog: |
BB038257 |
Product Name: |
3-Bromo-5-methylphenylacetonitrile |
CAS: |
871116-91-5 |
Synonyms: |
2-(3-bromo-5-methylphenyl)acetonitrile; 2-(3-bromo-5-methylphenyl)acetonitrile |
IUPAC Name: | 2-(3-bromo-5-methylphenyl)acetonitrile |
Description: | 3-Bromo-5-methylphenylacetonitrile (CAS# 871116-91-5 ) is a useful research chemical. |
Molecular Weight: | 210.07 |
Molecular Formula: | C9H8BrN |
Canonical SMILES: | CC1=CC(=CC(=C1)Br)CC#N |
InChI: | InChI=1S/C9H8BrN/c1-7-4-8(2-3-11)6-9(10)5-7/h4-6H,2H2,1H3 |
InChI Key: | ACTDHAVSXUXSGE-UHFFFAOYSA-N |
LogP: | 2.82358 |
Publication Number | Title | Priority Date |
CN-113461572-A | Synthesis of 2- (3-bromo-5-methylphenyl) acetonitrile | 20210630 |
WO-2019131582-A1 | Nitrogen-containing six-membered ring compound | 20171225 |
AU-2018396402-A1 | Nitrogen-containing 6-membered cyclic compound | 20171225 |
AU-2018396402-B2 | Nitrogen-containing 6-membered cyclic compound | 20171225 |
BR-112020012405-A2 | 6-membered cyclic compound containing nitrogen. | 20171225 |
Complexity: | 170 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 208.98401 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 208.98401 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 23.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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