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CAS No.: | 164413-77-8 |
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Name: | 4-CHLOROMETHYLPHENYLBORONIC ACID |
Molecular Structure: | |
Formula: | C7H8BClO2 |
Molecular Weight: | 170.403 |
Synonyms: | Boronicacid, [4-(chloromethyl)phenyl]- (9CI);(4-Chloromethylphenyl)boronic acid; |
Density: | 1.264 g/cm3 |
Melting Point: | 186-192℃ |
Boiling Point: | 332.308 °C at 760 mmHg |
Flash Point: | 154.775 °C |
PSA: | 40.46000 |
LogP: | 0.10520 |
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The Boronicacid, B-[4-(chloromethyl)phenyl]-, with the CAS registry number 164413-77-8, is also known as 4-Chloromethylphenylboronicacid. It belongs to the product categories of Blocks; Boronic Acids; Indoline & Oxindole. This chemical's molecular formula is C7H8BClO2 and molecular weight is 170.4. What's more, its systematic name is [4-(Chloromethyl)phenyl]boronic acid.
Physical properties about Boronicacid, B-[4-(chloromethyl)phenyl]- are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.638; (4)ACD/LogD (pH 7.4): 1.608; (5)ACD/BCF (pH 5.5): 10.353; (6)ACD/BCF (pH 7.4): 9.645; (7)ACD/KOC (pH 5.5): 185.391; (8)ACD/KOC (pH 7.4): 172.708; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 42.747 cm3; (15)Molar Volume: 134.818 cm3; (16)Polarizability: 16.946×10-24cm3; (17)Surface Tension: 44.865 dyne/cm; (18)Density: 1.264 g/cm3; (19)Flash Point: 154.775 °C; (20)Enthalpy of Vaporization: 60.7 kJ/mol; (21)Boiling Point: 332.308 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: B(c1ccc(cc1)CCl)(O)O
(2) InChI: InChI=1/C7H8BClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H,5H2
(3) InChIKey: AAMFQEQPAXVUJU-UHFFFAOYAO