5-bromo-2H-1,3-benzodioxole-4-carboxylic acid

5-bromo-2H-1,3-benzodioxole-4-carboxylic acid

CAS: 72744-56-0

Formula: C8H5BrO4

SMILES: OC(=O)C1=C(Br)C=CC2=C1OCO2

IUPAC: 5-bromo-2H-1,3-benzodioxole-4-carboxylic acid

InChI: InChI=1S/C8H5BrO4/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2H,3H2,(H,10,11)

Composition: C (39.22%), H (2.06%), Br (32.61%), O (26.12%)

Molar Mass: 245.028

Atom Count: 18

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	243.937122
Formal Charge	0
FSP3	0.12
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	HDNXEXSQANVCKC-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	46.7
Topological Polar Surface Area	55.76
Polarizability	18.26
Ring Count	2
Rotatable Bond Count	1

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