3,4-Dimethoxybenzoic acid

Iupac Name：3,4-dimethoxybenzoic acid

CAS No.: 93-07-2

Molecular Weight：182.175

Modify Date.: 2022-11-11 18:01

Introduction: Derivative of Protocatechuic Acid, and is a reagent used in the production of antimicrobial agents, antifeedants, and a variety of other biologically active compounds. View more+

Request For Quotation

1. Names and Identifiers

1.1 Name: 3,4-Dimethoxybenzoic acid
1.2 Synonyms: (2R)-2,7,8-Trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol 3,4- twoMethoxybenzoic acid 3,4-Bis(methyloxy)benzoic acid 3,4-DIMETHOXYBENZOIC ACID (VERATRIC ACID) 3,4-DIMETHOXYBENZOIC ACID FOR SYNTHESIS Benzoic acid, 3,4-dimethoxy- DiMethoxybenzoic aci Dimethylprotocatechuic acid NSC 7721 Protocatechuic Acid Dimethyl Ether Protocatechuic Acid Dimethyl EtherVeratric Acid Veratric Acid

1.3 CAS No.: 93-07-2

1.4 CID: 7121

1.5 EINECS(EC#): 202-215-7

1.6 Molecular Formula: C9H10O4 (isomer)

1.7 Inchi: InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)

1.8 InChkey: DAUAQNGYDSHRET-UHFFFAOYSA-N

1.9 Canonical Smiles: COC1=C(C=C(C=C1)C(=O)O)OC

1.10 Isomers Smiles: COC1=C(C=C(C=C1)C(=O)O)OC

2. Properties

2.1 Density: 1.436 (-100 C)

2.1 Melting point: 179-182℃

2.1 Boiling point: 200 - 210 (0.1 torr)

2.1 Refractive index: 1.4500 (estimate)

2.1 Flash Point: > 100 C

2.1 PSA: 55.76000

2.1 logP: 1.40200

2.1 Solubility: 0.5g/l

2.2 Appearance: Clear light brown liquid.

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: white to slightly yellow powder

2.5 Color/Form: Powder

2.6 pKa: 4.35±0.10(Predicted)

2.7 Water Solubility: slightly soluble

2.8 Stability: Stable. Incompatible with strong oxidizing agents.

2.9 StorageTemp: Store in a cool, dry place. Store in a tightly closed container.

3. Use and Manufacturing

3.1 Definition: ChEBI: A member of the class of benzoic acids that is benzoic acid substituted by methoxy groups at positions 2 and 3.

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 46 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 4 of 46 companies. For more detailed information, please visit ECHA C&L website

Of the 9 notification(s) provided by 42 of 46 companies with hazard statement code(s):

H302 (14.29%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (85.71%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (85.71%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (83.33%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501

3.3 Purification Methods: Crystallise the acid from Et2O, H2O or aqueous acetic acid. It has m 180-181o after sublimation at 80o/1mm. [Beilstein 10 H 393, 10 I 188, 10 II 261, 10 III 1404, 10 IV 1406.] 3,4-Dimethoxybenzoic acid Preparation Products And Raw materials Preparation Products

3.4 Usage: Derivative of Protocatechuic Acid, and is a reagent used in the production of antimicrobial agents, antifeedants, and a variety of other biologically active compounds.

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 RIDADR: 50kgs

4.1 WGK Germany: 3

4.1 RTECS: DG8598750

4.1 Safety: Safety information of 3,4-Dimethoxybenzoic acid (CAS NO.93-07-2):
Hazard Codes??Xi
Risk Statements??
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements??
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany? 3
RTECS? DG8598750
HS Code? 29189090

4.2 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	> 800mg/kg (800mg/kg)	?	Journal of Pharmacology and Experimental Therapeutics. Vol. 196, Pg. 478, 1976.

View all

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

1H NMR : parameter in CDCl3

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

93-07-2Total: 50 Synthesis Route

93-03-8 130 Suppliers

120-14-9 437 Suppliers

93-07-2 236 Suppliers

Literatures:
European Journal of Organic Chemistry, , vol. 2014, # 4 p. 781 - 787
Yield: ~7%

93-16-3 68 Suppliers

120-14-9 437 Suppliers

93-07-2 236 Suppliers

Literatures:
Helvetica Chimica Acta, , vol. 8, p. 333
Yield: null

93-03-8 130 Suppliers

50827-56-0

120-14-9 437 Suppliers

93-07-2 236 Suppliers

Literatures:
Bulletin de la Societe Chimique de France, , vol. 131, # 1 p. 78 - 88
Yield: null

View all

8. Other Information

8.0 Usage: 3,4-Dimethoxybenzoic acid plays an important role in producing antibiotics and various dyes. They are used as intermediates for pharmaceuticals (especially for antipyretic analgesic, antirheumatism) and other organic synthesis. It is used as matrix for ionization of peptides, proteins and carbohydrates.

9. Computational chemical data

Molecular Weight: 182.175g/mol
Molecular Formula: C₉H₁₀O₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 182.05790880
Monoisotopic Mass: 182.05790880
Complexity: 181
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 55.8
Heavy Atom Count: 13
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJjKENRqAcSIkwBEKuYfK7DzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

10. Recommended Suppliers

Global231SuppliersView all >>

Hebei Crovell Biotech Co. Ltd Diamond member

-120YR

Products:Cosmetic Raw Materials,solvents,etc.
Tel:86-311-66562153
Email:breeduan@crovellbio.com

China factory 3,4-Dimethoxybenzoic acid CAS 93-07-2

Purity:99%Packing: 200kg/bag FOB
Price: 10 USD/kilogram
Time: 2023/06/06

Inquire

Hebei Chengcai Biotechnology Co., LTD Diamond member

-122YR

Products:We are engaged in the development, marketing and sales of apis, intermediates, natural products (extracts), fine chemicals, food additives, agricultural chemicals and other products.
Tel:0086-0319-19131200228
Email:17610795226@chengcaibio.com

Supply Veratric acid CAS 93-07-2