3,4,5-trimethylphenylboronic acid

3,4,5-trimethylphenylboronic acid

CAS: 1246022-53-6

Formula: C9H13BO2

SMILES: CC1=CC(=CC(C)=C1C)B(O)O

IUPAC: (3,4,5-trimethylphenyl)boronic acid

InChI: InChI=1S/C9H13BO2/c1-6-4-9(10(11)12)5-7(2)8(6)3/h4-5,11-12H,1-3H3

Composition: C (65.91%), H (7.99%), B (6.59%), O (19.51%)

Molar Mass: 164.01

Atom Count: 25

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	164.10086
Formal Charge	0
FSP3	0.33
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	2
InChIKey	NKBVADXTZTWXMA-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	45.73
Topological Polar Surface Area	40.46
Polarizability	18.83
Ring Count	1
Rotatable Bond Count	1

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