| Identification | More | [Name]
3-(BROMOMETHYL)BENZOIC ACID | [CAS]
6515-58-8 | [Synonyms]
3-(BROMOMETHYL)BENZOIC ACID
ART-CHEM-BB B019567
CHEMPACIFIC 41258
RARECHEM AL BO 0050
3-Carboxybenzyl Bromide
m-Bromomethylbenzoic Acid
NSC 57780
α-Bromo-m-toluic Acid
a-Bromo-m-toluic Acid | [Molecular Formula]
C8H7BrO2 | [MDL Number]
MFCD00045839 | [Molecular Weight]
215.04 | [MOL File]
6515-58-8.mol |
| Chemical Properties | Back Directory | [Melting point ]
151-152 °C | [Boiling point ]
338.1±25.0 °C(Predicted) | [density ]
1.635±0.06 g/cm3(Predicted) | [storage temp. ]
Keep in dark place,Sealed in dry,Room Temperature | [solubility ]
DMSO, Methanol | [form ]
Solid | [pka]
4.08±0.10(Predicted) | [color ]
Off-White | [InChI]
InChI=1S/C8H7BrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11) | [InChIKey]
FTPAHNNMUYOHOB-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C1=CC=CC(CBr)=C1 | [CAS DataBase Reference]
6515-58-8(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn | [Risk Statements ]
22-36 | [WGK Germany ]
3 | [HazardClass ]
IRRITANT | [HS Code ]
2916399090 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Acute Tox. 4 Oral
Eye Irrit. 2 |
| Hazard Information | Back Directory | [Chemical Properties]
Off-White Solid | [Uses]
3-(Bromomethyl)benzoic Acid is a compound useful in organic synthesis and other pharmacological processes. | [Synthesis]
a) A mixture of m-toluic acid (15.0 g, 110 mmol), N-bromosuccinimide (19.60 g, 110 mmol) and tert-butyl peroxybenzoate (2.1 mL, 110 mmol) was mixed in carbon tetrachloride (50 mL) and heated to reflux the reaction overnight. Upon completion of the reaction, the mixture was cooled to room temperature and concentrated under reduced pressure. The resulting residue was washed with carbon tetrachloride and subsequently vacuum filtered. The filtrate was evaporated to dryness to afford the white solid product 3-bromomethylbenzoic acid (12.57 g, 53% yield). The structure of the product was confirmed by 1H NMR (400 MHz, CDCl3): δ 7.93 (m, 2H), 7.43 (m, 2H), 4.55 (s, 2H). | [References]
[1] Patent: US2002/49316, 2002, A1 |
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