5-Bromovanillin

HCID 18099
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Basic information

CAS
2973-76-4
Standard SMILES
COc1cc(C=O)cc(Br)c1O
InChIKey
KLSHZDPXXKAHIJ-UHFFFAOYSA-N
Molecular formula
C8H7BrO3
Average molar mass
231.04 g/mol
Monoisotopic mass
229.95785618

Names & identifiers

Preferred name
5-Bromovanillin
IUPAC
3-bromo-4-hydroxy-5-methoxybenzaldehyde
English name
5-Bromovanillin
Molecular formula
C8H7BrO3
Molecular weight
231.04

Names & synonyms

5-BROMOVANILLIN2973-76-43-Bromo-4-hydroxy-5-methoxybenzaldehydeBenzaldehyde, 3-bromo-4-hydroxy-5-methoxy-Vanillin, 5-bromo-508WVS56PWNSC-10073NSC-29037DTXSID7022203RefChem:534146DTXCID802203221-016-6
Show more names
Bromovanillin5-BromovanilinAKOS B0041615-Bromvanillin5-BroMovanilline5-BromovanilllinAKOS BBS-00003240
5-Bromo-4-hydroxy-3-methoxybenzaldehydeMFCD000069403-bromo-4-hydroxy-5-methoxy-benzaldehydeNSC 29037NSC 100733-bromo-5-methoxy-4-hydroxybenzaldehyde5-bromo-vanilline5-Bromovanillin, 97%

Database identifiers

CAS
2973-76-4
PubChem CID
18099
DTXSID
DTXSID7022203
ChEMBL
CHEMBL467332
UNII
508WVS56PW
EC Number
221-016-6
Nikkaji
J30.765C

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
46.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
12

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point
164 · 164-166 °C(lit.)
Boiling point
289.5 · 289.5±35.0 °C(Predicted)
Density
1.6494 · 1.6494 (rough estimate)
refractive index
1.473 · 1.4730 (estimate)
storage temp.
Keep in dark place,Inert atmosphere,Room temperature
solubility
DMSO (Slightly), Methanol (Slightly)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
hs_code
29130000
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 3 items

Drugs used to prevent SEIZURES or reduce their severity.

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

Agents that reduce the frequency or rate of spontaneous or induced mutations independently of the mechanism involved.

Uses & manufacturing

General Manufacturing InformationBenzaldehyde, 3-bromo-4-hydroxy-5-methoxy-: INACTIVE

Applications

Uses5-Bromovanillin was used to enrich the metabolically stable anaerobic cultures to study dechlorination of chlorocatechols. It was also used to prepare 2, 5-dihydroxy-4-methoxy-6-bromobenzaldehyde and 5-bromovanillate.

Preparation methods

Preparation5-Bromovanillin is obtained by bromination of vanillin.

Upstream & downstream products

Upstream raw materials

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]

Related reactions

39 records
New reaction record

Compound notes

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