Benzaldehyde, 4-(2-hydroxyethoxy)-

HCID 89178CAS 22042-73-5

Substructure search Find similar structures

Basic information

Standard SMILES: O=Cc1ccc(OCCO)cc1
InChIKey: VCDGTEZSUNFOKA-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: Benzaldehyde, 4-(2-hydroxyethoxy)-
IUPAC: 4-(2-hydroxyethoxy)benzaldehyde
English name: 4-(2-Hydroxyethoxy)benzaldehyde
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

4-(2-hydroxyethoxy)benzaldehyde22042-73-5Benzaldehyde, 4-(2-hydroxyethoxy)-DTXSID4066755RefChem:561354DTXCID3036600695-647-44-(2-Hydroxy-ethoxy)-benzaldehydeMFCD00191450Benzaldehyde, p-(2-hydroxyethoxy)-CHEMBL5742274-(2-Hydroxyethoxy)benzaloiehyde

Show more names

AKOS B030687TIMTEC-BB SBB010472ASINEX-REAG BAS 127197164-(2-Hydroxyethoxy)benzaldehyde>Benzaldehyde, p-(2-hydroxyethoxy)-

4-hydroxyethoxybenzaldehydeHydroxyethoxybenzaldehyde4-hydroxyethoxy benzaldehyde4-(hydroxyethoxy)benzaldehydeSCHEMBL1453734(2-hydroxyethoxy)benzaldehydep-(2-hydroxyethoxy)benzaldehydeSCHEMBL23478155

Database identifiers

CAS: 22042-73-5
PubChem CID: 89178
DTXSID: DTXSID4066755
ChEMBL: CHEMBL574227
EC Number: 695-647-4
Nikkaji: J422.091I

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 128

Physicochemical properties

Melting point: 36 · 36-38°C
Boiling point: 335.2 · 335.2±17.0 °C(Predicted)
Density: 1.194 · 1.194±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 14.14 · 14.14±0.10(Predicted)
form: powder to crystal
color: White to Light yellow to Light orange
InChI: InChI=1S/C9H10O3/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,7,10H,5-6H2
InChIKey: VCDGTEZSUNFOKA-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(OCCO)C=C1
LogP: 0.73 · 0.730 (est)
CAS DataBase Reference: 22042 · 22042-73-5(CAS DataBase Reference)
EPA Substance Registry System: 4 · Benzaldehyde, 4-(2-hydroxyethoxy)- (22042-73-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 2912490090 · 2912490090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (96.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 26 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.