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CAS No.: | 670256-21-0 |
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Name: | BENZOIC ACID, 4-BROMO-2-(HYDROXYMETHYL)- |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C8H7BrO3 |
Molecular Weight: | 231.046 |
Synonyms: | o-Toluicacid, 4-bromo-a-hydroxy- (5CI);4-Bromo-2-(hydroxymethyl)benzoic acid; |
Density: | 1.751 g/cm3 |
Boiling Point: | 383.053 °C at 760 mmHg |
Flash Point: | 185.464 °C |
PSA: | 57.53000 |
LogP: | 1.63960 |
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The Benzoicacid, 4-bromo-2-(hydroxymethyl)-, with the CAS registry number 670256-21-0, is also known as o-Toluicacid, 4-bromo-a-hydroxy- (5CI). This chemical's molecular formula is C8H7BrO3 and molecular weight is 231.04. What's more, its systematic name is 4-Bromo-2-(hydroxymethyl)benzoic acid.
Physical properties of Benzoicacid, 4-bromo-2-(hydroxymethyl)- are: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.53 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 47.324 cm3; (15)Molar Volume: 131.964 cm3; (16)Polarizability: 18.761×10-24 cm3; (17)Surface Tension: 64.129 dyne/cm; (18)Density: 1.751 g/cm3; (19)Flash Point: 185.464 °C; (20)Enthalpy of Vaporization: 66.616 kJ/mol; (21)Boiling Point: 383.053 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(Br)cc1CO
(2)InChI: InChI=1/C8H7BrO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-3,10H,4H2,(H,11,12)
(3)InChIKey: YNXAGQITFDILGX-UHFFFAOYSA-N