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3,5-Dihydroxybenzoic acid

3,5-Dihydroxybenzoic acid structure

CAS No:
99-10-5
Formula:
C7H6O4
Chemical Name:
3,5-Dihydroxybenzoic acid
Synonyms:
3,5-dihydroxy-benzoicaci;Benzoicacid,3,5-dihydroxy-;DOHBA;A-RESORCYLIC ACID;3,5-DIHYDROXYBENZOIC ACID;ALPHA-RESERCYLIC ACID;ALPHA-RESORCYLIC ACID;RARECHEM AL BO 0348
Categories:
Inorganic Chemistry > Elementary Substance

Description

3,5-Dihydroxybenzoic acid a potential biomarker for the consumption of many food products, including beer, nuts, peanut, and pulses.

Solid

3,5-dihydroxybenzoic acid is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5. It has a role as a metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from a benzoic acid.

white to light yellow crystal powder

3,5-Dihydroxybenzoic acid Basic Attributes

Molecular Weight：

154.12

Exact Mass：

154.12

BRN：

2207864

EC Number：

202-730-7

UNII：

2WC5LMO6L1

NSC Number：

22948

TSCA：

TSCA listed

DSSTox ID：

DTXSID8059184

Color/Form：

Off-white to beige

HScode：

29182990

Characteristics

PSA：

77.8

XLogP3：

0.9

Appearance：

Off-white to beige Powder

Density：

1.3725 (rough estimate)

Melting Point：

236-238 °C (dec.) (lit.)

Boiling Point：

237.46°C (rough estimate)

Flash Point：

200 °C

Refractive Index：

1.6400 (estimate)

Water Solubility：

84 g/L (20 ºC)

Storage Conditions：

Store below +30°C.

Toxicity：

LD50 orally in Rabbit: 4160 mg/kg

PH：

2.3 (10g/l, H2O, 25℃)

PKA：

4.04(at 25℃)

Autoignition Temperature：

>500 °C DIN 51794

Critical Temperature & Pressure：

Store below +30°C.

Safety Information

Packing level：

III

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

safety instructions：

26-36-37/39

RTECS Number：

VH3708000

Marks：

Storage features：

Store at RT

Hazard note：

Irritant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

36/37/38

GHS Classification：

|Warning|H315 (98.04%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 51 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3,5-dihydroxybenzoic acid

3,5-Dihydroxybenzoic acid Use and Manufacturing

Methods of Manufacturing

It is derived from benzoic acid through sulfonation, alkali melting and acidification. The benzoic acid was sulfonated with fuming sulfuric acid at 240-250°C for 5h to produce 3, 5-disulfonic acid benzoic acid, and then alkali-melted with sodium hydroxide at 300°C. The resulting reaction product was neutralized with sulfuric acid to weakly alkaline, After filtration and concentration, it was acidified to weak acidity and extracted with ether. The crude product obtained by recovering ether from the extraction solution is recrystallized with water to obtain a finished product.

Uses

3,5-Dihydroxybenzoic Acid is a metabolite of alkylresorcinol in human urine and plasma. 3,5-Dihydroxybenzoic Acid is also used as biomarker of whole grain wheat and rye.

3,5-Dihydroxybenzoic acid is used in organic synthesis and as intermediate for the pharmaceutical.

Manufacturing Info：

Benzoic acid, 3,5-dihydroxy-: ACTIVE

Computed Properties

Molecular Weight:154.12
XLogP3:0.9
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:154.02660867
Monoisotopic Mass:154.02660867
Topological Polar Surface Area:77.8
Heavy Atom Count:11
Complexity:147
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Resorcinol

Benzoic acid

Sulfuric acid

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Guide of 3,5-Dihydroxybenzoic acid

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Material
Recommended Suppliers
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3,5-Dihydroxybenzoic acid

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