5-Bromovanillin

CAT: 0926-FB10623-01Size: 0.25 kgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-FB10623-01Size:0.25 kg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

2973-76-4

Synonyms

3-Bromo-4-hydroxy-5-methoxybenzaldehyde

MDL Number

MFCD00006940

Smiles

COC1=C (C (=CC (=C1) C=O) Br) O

Molecular Formula

C8H7BrO3

Molecular Weight

231.04 g/mol

Controlled

Chemical Information

5-Bromovanillin

CAS Number	2973-76-4
PubChem CID	18099
IUPAC Name	3-bromo-4-hydroxy-5-methoxybenzaldehyde
Molecular Formula	C8H7BrO3
Molecular Weight	231.04
XLogP	1.7
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	162

SMILES

COC1=C(C(=CC(=C1)C=O)Br)O

InChI

InChI=1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3

InChIKey

KLSHZDPXXKAHIJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2973-76-4

CID: 18099

Formula: C8H7BrO3

MW: 231.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	231.04
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	229.95786
Monoisotopic Mass	229.95786
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	162
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

Catalog	Name
261831-01	5-Bromovanillin
TN7221	6-Bromovanillin
162112	6-Bromovanillin Acetate
sc-262725	5,5,5-Trifluorovaleronitrile
234404-01	5,5,5-Trifluoronorvaline
JH238299	5,5,5-trifluoroleucine
PC7318-01	5,5,5-Trifluoropentanonitrile
TRC-F632600-2.5G	N-Fmoc-5,5,5,5',5',5'-Hexafluoro-L-leucine
OR1058406-01	5,5',5'',5'''-Methanetetrayltetrakis (2-hydroxybenzaldehyde)
459053	N-Fmoc-5,5,5,5',5',5'-Hexafluoro-L-leucine discontinued