2-Chloro-4-hydroxy-5-methoxybenzaldehyde

HCID 29000

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Basic information

CAS: 18268-76-3
Standard SMILES: COc1cc(C=O)c(Cl)cc1O
InChIKey: ZOKLABLCKDZYOP-UHFFFAOYSA-N
Molecular formula: C8H7ClO3
Average molar mass: 186.59 g/mol
Monoisotopic mass: 186.00837176

Names & identifiers

Preferred name: 2-Chloro-4-hydroxy-5-methoxybenzaldehyde
IUPAC: 2-chloro-4-hydroxy-5-methoxybenzaldehyde
English name: 2-Chloro-4-hydroxy-5-methoxy-benzaldehyde
Molecular formula: C8H7ClO3
Molecular weight: 186.59

Names & synonyms

2-CHLORO-4-HYDROXY-5-METHOXYBENZALDEHYDERefChem:469005846-462-418268-76-36-Chlorovanillin2-Chloro-4-hydroxy-5-methoxy-benzaldehydeBenzaldehyde, 2-chloro-4-hydroxy-5-methoxy-MFCD023799432JYJ2LFP3WNSC-95796NSC95796NSC 95796

Show more names

AKOS BB919AKOS B029087ART-CHEM-BB B029087TIMTEC-BB SBB010751CHEMBRDG-BB 4004195ASINEX-REAG BAS 087670976-Chlorovanillin in isopropanol2-chloro-4-hydroxy-5-methoxybenzaldehyde(SALTDATA: FREE)

Vanillin, 6-chloro-UNII-2JYJ2LFP3WSCHEMBL1054210DTXSID7075139ZOKLABLCKDZYOP-UHFFFAOYSA-NTAA26876SBB010751STK397249

Database identifiers

CAS: 18268-76-3
PubChem CID: 29000
DTXSID: DTXSID7075139
UNII: 2JYJ2LFP3W
EC Number: 846-462-4
Nikkaji: J451.253G

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 162

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 167 · 167-168 °C
Boiling point: 307.2 · 307.2±37.0 °C(Predicted)
Density: 1.377 · 1.377±0.06 g/cm3(Predicted)
storage temp.: -20 °C, · -20°C, Inert atmosphere
solubility: Chloroform (Slightly, Sonicated), DMSO (Slightly)
form: Solid
pka: 6.83 · 6.83±0.23(Predicted)
color: White to Pale Brown
FDA UNII: 2 JYJ2LFP3W · 2JYJ2LFP3W
EPA Substance Registry System: 2 · Benzaldehyde, 2-chloro-4-hydroxy-5-methoxy- (18268-76-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319-H315-H335-H317
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501
Hazard Codes: Xi
Risk Statements: 43 · 43
Safety Statements: 36 · 36/37
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

risk_code: 43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 36/37
hazard_class: IRRITANT
Hazard statements: H302-H319-H315-H335-H317
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501