| CAS Number | 942935-70-8 |
| Catalog Number | AG00II15 |
| Chemical Name | 4-Bromo-2-(cyanomethyl)benzoic acid |
| IUPAC Name | 4-bromo-2-(cyanomethyl)benzoic acid |
| 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 |
| MDL Number | MFCD22383679 |
| Molecular Formula | C9H6BrNO2 |
| Molecular Weight | 240.0534 |
| SMILES | OC(C1=C(CC#N)C=C(Br)C=C1)=O |
| Synonyms | 4-Bromo-2-(cyanomethyl)benzoic acid,
942935-70-8,
ACMC-209rr7,
SCHEMBL3969507,
CTK8B2733,
DTXSID20727949,
CNICEBGPOTZLOV-UHFFFAOYSA-N,
4-Bromo-2-cyanomethyl-benzoic acid,
ANW-40241,
ZINC85483717,
Benzoic acid, 4-bromo-2-(cyanomethyl)-,
TC-128986,
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| Complexity | 245 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.958g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 240.056g/mol |
| Monoisotopic Mass | 238.958g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 61.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number