7-Bromoisochroman

CAT: 0127-OR76254-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR76254-01Size:100 mg

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CAS Number

149910-98-5

MDL Number

MFCD20040068

Purity

98%

Smiles

BrC1=CC=C2CCOCC2=C1

Chemical Information

7-bromo-3,4-dihydro-1H-2-benzopyran

CAS Number	149910-98-5
PubChem CID	10560525
IUPAC Name	7-bromo-3,4-dihydro-1H-isochromene
Molecular Formula	C9H9BrO
Molecular Weight	213.07
XLogP	2.3
Topological Polar Surface Area	9.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	138

SMILES

C1COCC2=C1C=CC(=C2)Br

InChI

InChI=1S/C9H9BrO/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5H,3-4,6H2

InChIKey

CHBQZLRHIRLMBX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 149910-98-5

CID: 10560525

Formula: C9H9BrO

MW: 213.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	213.07
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	211.98368
Monoisotopic Mass	211.98368
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	138
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes