CAS 118803-40-0|2-(Hydroxymethyl)-5-nitrobenzeneboronic acid dehydrate|6-nitro-3H-2,1-benzoxaborol-1-ol|1-Hydroxy-6-nitro-2,1-benzoxaborolane|6-nitro-1,3-dihydro-2,1-benzoxaborol-1-ol|2-Hydroxymethy...

General Information

Structure

Molecular Formula

C₇H₆BNO₄

Molecular Mass

178.93784

Exact Mass

179.03898808

Charge

InChI

InChI=1S/C7H6BNO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3,10H,4H2

InChIKey

GFFKBQCIGADRSN-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc2c(c1)B(O)OC2

Isomeric Smiles

B1(c2cc(ccc2CO1)[N+](=O)[O-])O

Calculated Properties

JChem

Acid pKa

8.616295

H Acceptors

H Donor

LogD (pH = 5.5)

2.0509696

LogD (pH = 7.4)

2.0258217

Log P

2.0513

Molar Refractivity

40.9651

Polarizability

16.644306

Polar Surface Area

75.28

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-(Hydroxymethyl)-5-nitrobenzeneboronic acid dehydrate1-Hydroxy-6-nitro-2,1-benzoxaborolane2-Hydroxymethyl-5-nitrobenzeneboronic acid cyclic monoester2-羟基甲基-5-硝基苯硼酸半酯2-Hydroxymethyl-5-nitrobenzeneboronic acid hemiester6-Nitrobenzo[c][1,2]oxaborol-1(3H)-ol

IUPAC Traditional name

6-nitro-3H-2,1-benzoxaborol-1-ol

IUPAC name

6-nitro-1,3-dihydro-2,1-benzoxaborol-1-ol

Names and Identifiers

Registration numbers

MDL Number

MFCD04115657

CAS Number

118803-40-0

PubChem CID

3813634