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Hydroxyphenylacetic acid

Hydroxyphenylacetic acid structure

CAS No:
156-38-7
Formula:
C8H8O3
Chemical Name:
Hydroxyphenylacetic acid
Synonyms:
Benzeneacetic acid,4-hydroxy-;Acetic acid,(p-hydroxyphenyl)-;4-Hydroxybenzeneacetic acid;(4-Hydroxyphenyl)acetic acid;Hydroxyphenylacetic acid;4-(Carboxymethyl)phenol;(p-Hydroxyphenyl)acetic acid;NSC 25066;NSC 27460;2-[4-(Hydroxy)phenyl]acetic acid;p-Hydroxybenzeneacetic acid;2-(4′-Hydroxyphenyl)acetic acid;4′-Hydroxyphenylacetic acid
Categories:
Pharmaceutical Intermediates > Antidepressants

Description

white to cream or light tan crystalline powderChEBI: A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group.4-Hydroxyphenylacetic acid is an acetate derivative used in the acylation of phenols and amines1. It is an active component of Chinese herb Aster tataricus which had been widely used in China for the treatment of pulmonary diseases, HBV, and carcinoma. It is an active metabolite of amino acid metabolism. Study has also show

4-Hydroxyphenylacetic acid is a chemical compound found in olive oil and beer. In industry the chemical is an intermediate used to synthesize atenolol and 3,4-dihydroxyphenylacetic acid.

Solid

4-hydroxyphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a plant metabolite, a fungal metabolite, a human metabolite and a mouse metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 4-hydroxyphenylacetate.

Hydroxyphenylacetic acid Basic Attributes

Molecular Weight：

152.15

Exact Mass：

152.15

BRN：

1448766

EC Number：

205-851-3

UNII：

3J9SHG0RCN

NSC Number：

27460|25066

DSSTox ID：

DTXSID5059745

HScode：

2918290000

Characteristics

PSA：

57.5

XLogP3：

0.8

Appearance：

White to cream or light tan Crystalline Powder

Density：

1.2143 (rough estimate)

Melting Point：

152 °C

Boiling Point：

120-130 °C @ Press: 0.01 Torr

Flash Point：

177.6±17.4 °C

Refractive Index：

1.4945 (estimate)

Water Solubility：

soluble in dimethyl sulfoxide and methanol. Slightly soluble in water.

Storage Conditions：

Store below +30°C.

Vapor Pressure：

2.15E-05mmHg at 25°C

Collision Cross Section：

126.65 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|135.22 Å² [M-H]- [CCS Type: DT, Method: stepped-field]|128.6 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|128.9 Å² [M-H]-

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36-24/25

RTECS Number：

AI2680000

Marks：

Hazard note：

Irritant

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

Drug Information

MeSH：

Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included. (See all compounds classified as Carcinogens.)

Metabolism/Metabolites：

4-hydroxyphenylacetic acid has known human metabolites that include 2-Phenylacetic acid.

MeSH Entry Terms：

4-hydroxyphenylacetic acid

Hydroxyphenylacetic acid Use and Manufacturing

Uses

Biochemical research; organic synthesis. Organic synthesis intermediate, used to produce β-receptor blocker atenolol and the synthesis of 4,7-dihydroxyisoflavone, the active ingredient of Pueraria lobata daidzein; it can also be used as pesticide intermediate. Reagents for acylation of phenolic compounds and amine compounds. It is an intermediate for the synthesis of a new drug 4,7-dihydroxyisoflavone, and can also be used as a pesticide intermediate

Manufacturing Info：

Benzeneacetic acid, 4-hydroxy-: ACTIVE

Computed Properties

Molecular Weight:152.15
XLogP3:0.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:152.047344113
Monoisotopic Mass:152.047344113
Topological Polar Surface Area:57.5
Heavy Atom Count:11
Complexity:136
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

55604-87-0

13244-75-2

Material

Glyoxal

Phenol

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