4-Ethoxybenzyl alcohol

HCID 80345

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Basic information

CAS: 6214-44-4
Standard SMILES: CCOc1ccc(CO)cc1
InChIKey: UKFLLQIRBABMKF-UHFFFAOYSA-N
Molecular formula: C9H12O2
Average molar mass: 152.19 g/mol
Monoisotopic mass: 152.08372962

Names & identifiers

Preferred name: 4-Ethoxybenzyl alcohol
IUPAC: (4-ethoxyphenyl)methanol
English name: 4-ETHOXYBENZYL ALCOHOL
Molecular formula: C9H12O2
Molecular weight: 152.19

Names & synonyms

4-Ethoxybenzyl alcohol(4-Ethoxyphenyl)methanol6214-44-4p-Ethoxybenzyl alcoholAI3-05517DTXSID80211197EINECS 228-283-8NSC 406713RefChem:98840DTXCID80133688228-283-8InChI=1/C9H12O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6,10H,2,7H2,1H

Show more names

RARECHEM AL BD 00884-Ethoxybenzyl Acohol4-Ethoxybenzyl alcohol,98%4-Ethoxybenzene-1-methanol4-Ethoxybenzyl alcohol 98%

UKFLLQIRBABMKF-UHFFFAOYSA-NBenzenemethanol, 4-ethoxy-4-EthoxybenzenemethanolMFCD00004655Benzyl alcohol, p-ethoxy-[4-(ethyloxy)phenyl]methanol4-EthoxybenzylalcoholSTL254143

Database identifiers

CAS: 6214-44-4
PubChem CID: 80345
DTXSID: DTXSID80211197
ChEMBL: CHEMBL1650240
UNII: 4633ZFA6U4
EC Number: 228-283-8
Nikkaji: J231C

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 95.7

Physicochemical properties

Melting point: 32 · 32-34 °C(lit.)
Boiling point: 273 °C · 273 °C(lit.)
Density: 1.0505 · 1.0505 (rough estimate)
refractive index: 20 · n20/D 1.535(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: Solubility in methanol is almost transparent.
pka: 14.54 · 14.54±0.10(Predicted)
form: powder to lump to clear liquid
color: White or Colorless to Light yellow
CAS DataBase Reference: 6214 · 6214-44-4(CAS DataBase Reference)
FDA UNII: 4633 ZFA6U4 · 4633ZFA6U4
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29094990 · 29094990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

wgk: 3
hs_code: 29094990
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 24/25
Hazard statements: H226
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235

Chemistry & industry

Applications

UsesIt is used in the identification of sulfation sites of metabolites and prediction of the compounds biological effects and in chemical investigation of Wedelia calendulacea.