| CAS Number | 853796-39-1 |
| Catalog Number | AG00IDNE(AGN-PC-025K3U) |
| Chemical Name | Benzeneacetic acid, 4-bromo-2-methyl- |
| IUPAC Name | 2-(4-bromo-2-methylphenyl)acetic acid |
| InChI | InChI=1S/C9H9BrO2/c1-6-4-8(10)3-2-7(6)5-9(11)12/h2-4H,5H2,1H3,(H,11,12) |
| InChI Key | PGVPTRWRGZKMDA-UHFFFAOYSA-N |
| MDL Number | MFCD11847560 |
| Molecular Formula | C9H9BrO2 |
| Molecular Weight | 229.0706 |
| SMILES | O=C(O)CC1=CC=C(Br)C=C1C |
| Synonyms | 2-(4-BROMO-2-METHYLPHENYL)ACETIC ACID,
853796-39-1,
Benzeneacetic acid, 4-bromo-2-methyl-,
SCHEMBL5985,
PGVPTRWRGZKMDA-UHFFFAOYSA-N,
(4-Bromo-2-methylphenyl)acetic acid,
4-Bromo-2-methyl-benzeneacetic acid,
Benzeneaceticacid,4-bromo-2-methyl-,
MFCD11847560,
ZINC57953343,
AKOS022394338,
NE28077,
AS-46302,
SC-32808,
FT-0701936,
4-bromo-2-methylBenzeneacetic acid,
|
| Complexity | 170 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 227.979g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.073g/mol |
| Monoisotopic Mass | 227.979g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P280-P301+P312-P302+P352-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number