3-Chloro-4-hydroxy-5-methoxybenzaldehyde

HCID 29622CAS 19463-48-0
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1cc(C=O)cc(Cl)c1O
InChIKey
ONIVKFDMLVBDRK-UHFFFAOYSA-N
Molecular formula
C8H7ClO3
Average molar mass
186.59 g/mol
Monoisotopic mass
186.00837176

Names & identifiers

Preferred name
3-Chloro-4-hydroxy-5-methoxybenzaldehyde
IUPAC
3-chloro-4-hydroxy-5-methoxybenzaldehyde
English name
5-Chlorovanillin
Molecular formula
C8H7ClO3
Molecular weight
186.59

Names & synonyms

3-CHLORO-4-HYDROXY-5-METHOXYBENZALDEHYDE19463-48-05-Chlorovanillin3-ChlorovanillinVanillin, 5-chloro-6L2HJ5NXQ8NSC-45929RefChem:500551243-086-7Benzaldehyde, 3-chloro-4-hydroxy-5-methoxy-MFCD000169823-Chloro-4-hydroxy-5-methoxy-benzaldehyde
Show more names
AKOS B004155250G 500G 1KGAKOS BBS-000069845-CHLOROVANILLIN 97%5-Monochlorovanillin
3-chloro-4-hydroxy-5-methoxy benzaldehyde61670-76-65-chlorovanilline5-chloro vanillinEINECS 243-086-7NSC 459295-Chloro-4-hydroxy-3-methoxybenzaldehydeCHLORO-4-HYDROXY-3-METHOXYBENZALDEHYDE

Database identifiers

CAS
19463-48-0、61670-76-6
PubChem CID
29622
DTXSID
DTXSID9075161
ChEMBL
CHEMBL2205139
UNII
6L2HJ5NXQ8
EC Number
243-086-7
Nikkaji
J242.825C

Properties

Computed structural properties

XLogP
1.6
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
165 · 165-169 °C(lit.)
Boiling point
266.91 °C · 266.91°C (rough estimate)
Density
1.3245 · 1.3245 (rough estimate)
refractive index
1.525 · 1.5250 (estimate)
storage temp.
Inert atmosphere,Room Temperature
pka
6.32 · 6.32±0.23(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P273, 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 40 reports by companies from 3 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

wgk
3
ridadr
UN 3077 9 / PGIII
hs_code
2913000090
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

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.

Applications

UsesThe product has been used for an oxidation reaction by laccase to form hydroxymethine quinone.

Upstream & downstream products

Suppliers50 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]

Related reactions

53 records
New reaction record

Linked notes

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