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| CAS No.: | 17345-77-6 |
|---|---|
| Name: | 4-BROMOCATECHOL |
| Molecular Structure: | |
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| Formula: | C6H5BrO2 |
| Molecular Weight: | 189.008 |
| Synonyms: | Pyrocatechol,4-bromo- (6CI,8CI);1-Bromo-3,4-dihydroxybenzene;3,4-Dihydroxybromobenzene;4-Bromo-1,2-benzenediol;4-Bromo-1,2-dihydroxybenzene;4-Bromocatechol;4-Bromopyrocatechol;5-Bromo-2-hydroxyphenol;p-Bromocatechol; |
| EINECS: | 241-370-5 |
| Density: | 1.844 g/cm3 |
| Melting Point: | 87 °C |
| Boiling Point: | 280.5 °C at 760 mmHg |
| Flash Point: | 123.5 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 40.46000 |
| LogP: | 1.86030 |
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Specification
The 1,2-Benzenediol,4-bromo-, with the CAS registry number 17345-77-6 and EINECS registry number 241-370-5, has the systematic name and IUPAC name of 4-bromobenzene-1,2-diol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H5BrO2.
The characteristics of 1,2-Benzenediol,4-bromo- are as followings: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 30.93; (6)ACD/BCF (pH 7.4): 29.43; (7)ACD/KOC (pH 5.5): 405.8; (8)ACD/KOC (pH 7.4): 386.18; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 37.7 cm3; (15)Molar Volume: 102.4 cm3; (16)Polarizability: 14.94×10-24cm3; (17)Surface Tension: 62.2 dyne/cm; (18)Density: 1.844 g/cm3; (19)Flash Point: 123.5 °C; (20)Enthalpy of Vaporization: 54.01 kJ/mol; (21)Boiling Point: 280.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00222 mmHg at 25°C.
Uses of 1,2-Benzenediol,4-bromo-: It can react with 1-bromo-hexane to produce 4-bromo-1,2-bis-hexyloxy-benzene. This reaction will need reagent K2CO3, and the menstruum acetone. The reaction time is 16 hours with temperature of 80°C, and the yield is about 87%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cc(O)c(O)cc1
(2)InChI: InChI=1/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
(3)InChIKey: AQVKHRQMAUJBBP-UHFFFAOYAS