4-Hydroxyphenylacetaldehyde

HCID 440113

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Basic information

CAS: 7339-87-9
Standard SMILES: O=CCc1ccc(O)cc1
InChIKey: IPRPPFIAVHPVJH-UHFFFAOYSA-N
Molecular formula: C8H8O2
Average molar mass: 136.15 g/mol
Monoisotopic mass: 136.0524295

Overview

(4-hydroxyphenyl)acetaldehyde is a member of phenylacetaldehydes and an alpha-CH2-containing aldehyde. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite.

Names & identifiers

Preferred name: 4-Hydroxyphenylacetaldehyde
IUPAC: 2-(4-hydroxyphenyl)acetaldehyde
English name: 2-(4-HYDROXYPHENYL)ACETALDEHYDE
Molecular formula: C8H8O2
Molecular weight: 136.15

Names & synonyms

2-(4-Hydroxyphenyl)acetaldehyde7339-87-94-Hydroxyphenylacetaldehydep-Hydroxyphenylacetaldehyde(4-hydroxyphenyl)acetaldehydepOH-Ph-CH2CHOHDJ7B4KB3XHPALCHEBI:15621DTXSID00223631RefChem:524060DTXCID30146122

Show more names

AKOS BB-98134-(2-Oxoethyl)phenolAtenolol Impurity 184-Hydroxy phenylacet dehyde4-Hydroxybenzeneacetaldehyde2-(4-YDROXYPHENYL)ACETALDEHYDE

689-849-14-hydroxyphenyl acetaldehydeBenzeneacetaldehyde, 4-hydroxy-MFCD034110434-Hydroxyphenylacetaldehyde, approximately ~15% wt/vol in Ethyl Acetate4-hydoxyphenylacetaldehydeUNII-HDJ7B4KB3XSCHEMBL105690

Database identifiers

CAS: 7339-87-9
PubChem CID: 440113
DTXSID: DTXSID00223631
ChEBI: CHEBI:15621
UNII: HDJ7B4KB3X
EC Number: 689-849-1
Nikkaji: J707.372K

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 104

Experimental & physicochemical properties

LogP1.379

Physical DescriptionSolid

Physicochemical properties

Melting point: 118 ℃ · 118℃
Boiling point: 281.4 · 281.4±15.0℃ (760 Torr)
Density: 1.153 · 1.153±0.06 g/cm3 (20 ºC 760 Torr)
Flash point: 117.9 · 117.9±13.0℃
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 9.93 · 9.93±0.15(Predicted)
form: liquid
color: Clear, colourless to yellow
FDA UNII: 7 B4KB3X · HDJ7B4KB3X
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
HS Code: 2912290090 · 2912290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 (100%)

Safety data

hs_code: 2912290090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Pharmacology

Metabolism/Metabolites2-(4-hydroxyphenyl)acetaldehyde is a known human metabolite of astemizole.

Applications

UsesAn intermediate in the metabolic pathway in yeast. This compound contains p-Hydroxybenzaldehyde.

Upstream & downstream products

Downstream products

4-Hydroxyphenylacetamide

Suppliers60 total

艾吉析科技（上海）有限公司17717235263 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

云南西力生物技术股份有限公司0871-65217109 · [email protected]

湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Additional notes

DefinitionChEBI: (4-hydroxyphenyl)acetaldehyde is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.