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71831-21-5

71831-21-5 Structure

71831-21-5 Structure
IdentificationBack Directory
[Name]

4-BROMO METHYLBENZYL ALCOHOL
[CAS]

71831-21-5
[Synonyms]

4-BROMO METHYLBENZYL ALCOHOL
BenzeneMethanol, 4-(broMoMethyl)-
1-bromomethyl-4-hydroxymethyl benzene
[EINECS(EC#)]

202-303-5
[Molecular Formula]

C8H9BrO
[MDL Number]

MFCD08275218
[MOL File]

71831-21-5.mol
[Molecular Weight]

201.06
Chemical PropertiesBack Directory
[Melting point ]

76-77℃
[Boiling point ]

287.9±20.0 °C(Predicted)
[density ]

1.514±0.06 g/cm3 (20 ºC 760 Torr)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[solubility ]

Chloroform (Slightly), Methanol (Slightly)
[form ]

solid
[pka]

14.26±0.10(Predicted)
[color ]

Off-white
[InChI]

InChI=1S/C8H9BrO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,5-6H2
[InChIKey]

RDHSYXFAOVTAEH-UHFFFAOYSA-N
[SMILES]

C1(CO)=CC=C(CBr)C=C1
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)Exclamation Mark (GHS07)Environment (GHS09)
GHS05,GHS07,GHS09
[Signal word ]

Danger
[Hazard statements ]

H302-H314-H317-H400
[Precautionary statements ]

P260-P261-P264-P270-P272-P273-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P333+P313-P363-P391-P405-P501
[RIDADR ]

2811
[HazardClass ]

6.1
[PackingGroup ]

Ⅱ
[HS Code ]

2906290090
Spectrum DetailBack Directory
[Spectrum Detail]

4-BROMO METHYLBENZYL ALCOHOL(71831-21-5)1HNMR
Hazard InformationBack Directory
[Synthesis]

Methyl 4-(bromomethyl)benzoate

2417-72-3

4-BROMO METHYLBENZYL ALCOHOL

71831-21-5

The general procedure for the synthesis of 4-bromomethylbenzyl alcohol from methyl 4-bromomethylbenzoate was as follows: under nitrogen protection, methyl 4-bromomethylbenzoate (5.73 g, 25 mmol) was dissolved in anhydrous CH2Cl2 (150 mL), stirred and cooled to -78 °C. DIBAL-H solution (82.5 mL, 1.0 M THF solution) was added slowly and dropwise. The -78 °C reaction temperature was maintained and stirring was continued for 1.5 hours. Subsequently, the reaction mixture was slowly warmed to 0 °C and the reaction was quenched with H2O. The organic layer was separated and the aqueous layer was extracted with CH2Cl2 (2 x 100 mL). The organic extracts were combined, dried with MgSO4 and the solvent was evaporated under reduced pressure to afford the target product 4-bromomethylbenzyl alcohol (5.0 g, 100% yield) as a white solid. The product was characterized by 1H NMR (CDCl3): δ1.84 (br, 1H), 4.49 (s, 2H), 4.67 (s, 2H), 7.33 (d, 2H, J=8.2Hz), 7.38 (d, 2H, J=8.2Hz).

[References]

[1] Patent: US6506770, 2003, B1
[2] Patent: US6872714, 2005, B1
[3] Journal of Medicinal Chemistry, 2010, vol. 53, # 3, p. 1250 - 1260
[4] European Journal of Medicinal Chemistry, 2015, vol. 104, p. 127 - 138
[5] Journal of Labelled Compounds and Radiopharmaceuticals, 2017, vol. 60, # 10, p. 466 - 480
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