| CAS Number | 858124-35-3 |
| Catalog Number | AG00IDSA(AGN-PC-03ZOLX) |
| Chemical Name | Benzoic acid, 4-bromo-3-formyl-, methyl ester |
| IUPAC Name | methyl 4-bromo-3-formylbenzoate |
| InChI | InChI=1S/C9H7BrO3/c1-13-9(12)6-2-3-8(10)7(4-6)5-11/h2-5H,1H3 |
| InChI Key | ZXGBVIJNXQHZNP-UHFFFAOYSA-N |
| MDL Number | MFCD16036866 |
| Molecular Formula | C9H7BrO3 |
| Molecular Weight | 243.0541 |
| SMILES | O=C(OC)C1=CC=C(Br)C(C=O)=C1 |
| Synonyms | METHYL 4-BROMO-3-FORMYLBENZOATE,
858124-35-3,
SCHEMBL1174813,
methyl 3-formyl-4-bromobenzoate,
ZXGBVIJNXQHZNP-UHFFFAOYSA-N,
MFCD16036866,
ZINC59754749,
AKOS025287126,
DA-02568,
PS-11495,
SC-36849,
FT-0716224,
Benzoic acid, 4-bromo-3-formyl-, methylester,
Benzoic acid, 4-bromo-3-formyl-, methyl ester,
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| Complexity | 205 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.958g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.056g/mol |
| Monoisotopic Mass | 241.958g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number