Name: 5-BROMOPROTOCATECHUALDEHYDE
SKU: 16414-34-9

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Basic Information

Molecular Structure:
CAS No.:	16414-34-9
Name:	5-BROMOPROTOCATECHUALDEHYDE
Article Data:	40

Formula:	C₇H₅BrO₃
Molecular Weight:	217.019
Synonyms:	Protocatechualdehyde,5-bromo- (6CI,7CI,8CI);3,4-Dihydroxy-5-bromobenzaldehyde;3-Bromo-4,5-dihydroxybenzaldehyde;5-Bromo-3,4-dihydroxybenzaldehyde;5-Bromoprotocatechualdehyde;Bromoprotocatechualdehyde;NSC 139675;
EINECS:	240-463-8
Density:	1.901 g/cm³
Melting Point:	230 °C
Boiling Point:	297.4 °C at 760mmHg
Flash Point:	133.7 °C
Appearance:	Light yellow powder
Hazard Symbols:	Xn
Risk Codes:	22-36-43
Safety:	26-36/37
PSA:	57.53000
LogP:	1.67280

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Specification

The Benzaldehyde,3-bromo-4,5-dihydroxy- is an organic compound with the formula C₇H₅BrO₃. Its CAS registry number is 16414-34-9. The IUPAC name of this chemical is 3-Bromo-4,5-dihydroxybenzaldehyde. In addition, the molecular weight is 217.02. It belongs to the product categories of Aromatic Aldehydes & Derivatives (substituted). Its EINECS registry number is 240-463-8.

Physical properties about Benzaldehyde,3-bromo-4,5-dihydroxy- are: (1)ACD/LogP: 2.60; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 44.47; (6)ACD/BCF (pH 7.4): 2.62; (7)ACD/KOC (pH 5.5): 492.83; (8)ACD/KOC (pH 7.4): 29; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.707; (14)Molar Refractivity: 44.45 cm³; (15)Molar Volume: 114.1 cm³; (16)Polarizability: 17.62×10^-24 cm³; (17)Surface Tension: 72.3 dyne/cm; (18)Density: 1.901 g/cm³; (19)Flash Point: 133.7 °C; (20)Enthalpy of Vaporization: 55.88 kJ/mol; (21)Boiling Point: 297.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000762 mmHg at 25 °C.

Preparation of Benzaldehyde,3-bromo-4,5-dihydroxy-: this chemical can be prepared by 3,4-dihydroxy-benzaldehyde. This reaction needs reagents bromine and acetic acid. The yield is 67 %. The reaction equation is as followed:

Benzaldehyde,3-bromo-4,5-dihydroxy- can be prepared by 3,4-dihydroxy-benzaldehyde.

Uses of Benzaldehyde,3-bromo-4,5-dihydroxy-: it can be used to produce other chemicals. For example, it is used to produce 3-bromo-4,5-dihydroxybenzyl alcohol. The reaction occurs with reagent NaBH₄ and solvent methanol. The yield is 88 %. The reaction equation is as followed:

Benzaldehyde,3-bromo-4,5-dihydroxy- can be used to produce 3-bromo-4,5-dihydroxybenzyl alcohol.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(cc(O)c1O)C=O
(2) InChI: InChI=1/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H
(3) InChIKey: GVSGSHGXUXLQNS-UHFFFAOYAX