4-Bromo-2-(cyanomethyl)benzoic acid - CAS 942935-70-8
Catalog: |
BB072194 |
Product Name: |
4-Bromo-2-(cyanomethyl)benzoic acid |
CAS: |
942935-70-8 |
Synonyms: |
4-Bromo-2-(cyanomethyl)benzoic acid; 4-Bromo-2-(cyanomethyl)benzoicacid; 4-Bromo-2-cyanomethyl-benzoic acid |
IUPAC Name: | 4-bromo-2-(cyanomethyl)benzoic acid |
Description: | 4-Bromo-2-(cyanomethyl)benzoic acid |
Molecular Weight: | 240.05 |
Molecular Formula: | C9H6BrNO2 |
Canonical SMILES: | C1=CC(=C(C=C1Br)CC#N)C(=O)O |
InChI: | InChI=1S/C9H6BrNO2/c10-7-1-2-8(9(12)13)6(5-7)3-4-11/h1-2,5H,3H2,(H,12,13) |
InChI Key: | CNICEBGPOTZLOV-UHFFFAOYSA-N |
Complexity: | 245 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 238.95819 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 238.95819 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 61.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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