3,4-Dihydroxy-5-methoxybenzaldehyde

HCID 77535
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
3934-87-0
Standard SMILES
COc1cc(C=O)cc(O)c1O
InChIKey
RRKMWVISRMWBAL-UHFFFAOYSA-N
Molecular formula
C8H8O4
Average molar mass
168.15 g/mol
Monoisotopic mass
168.04225873

Overview

5-Hydroxyvanillin has been reported in Pluchea indica with data available.

Names & identifiers

Preferred name
3,4-Dihydroxy-5-methoxybenzaldehyde
IUPAC
3,4-dihydroxy-5-methoxybenzaldehyde
English name
5-Hydroxyvanillin
Molecular formula
C8H8O4
Molecular weight
168.15

Names & synonyms

3,4-Dihydroxy-5-methoxybenzaldehyde3934-87-05-HydroxyvanillinBenzaldehyde, 3,4-dihydroxy-5-methoxy-3-Methoxy-4,5-dihydroxybenzaldehydeEINECS 223-513-3NHS89FSM17NSC 16679BRN 19565464,5-dihydroxy-3-methoxybenzaldehydeNSC-16679UNII-NHS89FSM17
Show more names
3,4-dihydroxy-5-methoxy benzyaldehydeAKOS BBS-000070075-Hydroxyvanilline5-methoxy-protocatechualdehyd
DTXSID30192563RefChem:91138DTXCID701150544-08-00-02718 (Beilstein Handbook Reference)InChI=1/C8H8O4/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-4,10-11H,1HRRKMWVISRMWBAL-UHFFFAOYSA-NProtocatechualdehyde, 5-methoxy-5-Methoxyprotocatechualdehyde

Database identifiers

CAS
3934-87-0
PubChem CID
77535
DTXSID
DTXSID30192563
ChEMBL
CHEMBL1982490
UNII
NHS89FSM17
EC Number
223-513-3
Nikkaji
J30.764E

Properties

Computed structural properties

XLogP
-0.3
Topological polar surface area
66.8 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
12

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point
131 · 131-134°C
Boiling point
339.9 · 339.9±37.0 °C(Predicted)
Density
1.378 · 1.378±0.06 g/cm3(Predicted)
storage temp.
2 · under inert gas (nitrogen or Argon) at 2-8°C
pka
7.63 · 7.63±0.23(Predicted)
form
solid

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 43 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
rtecs
CU5620000
hs_code
2912490090
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Applications

Uses3,4-Dihydroxy-5-methoxybenzaldehyde may be used for the preparation of 3,4-dihydroxy-6-methoxy-β-nitrostyrene and 5-hydroxyconiferyl alcohol.

General Description3,4-Dihydroxy-5-methoxybenzaldehyde can be obtained by reactting 5-iodovaniliin with sodium hydroxide and copper sulfate solution.

Upstream & downstream products

Upstream raw materials

Suppliers100 total

郑州阿尔法化工有限公司+86-18530059196 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]

Related reactions

5 records
New reaction record

Compound notes

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