3D Mol Similar

3,4,5-Trimethoxybenzaldehyde

Iupac Name：3,4,5-trimethoxybenzaldehyde

CAS No.: 86-81-7

Molecular Weight：196.19988

Modify Date.: 2022-11-29 04:30

Introduction:

white to creamy powder or flakes

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1. Names and Identifiers

1.1 Name: 3,4,5-Trimethoxybenzaldehyde
1.2 Synonyms: 3,4,5-methoxybenzaldehyde 3,4,5-tiMethoxybenzaldehyde 3,4,5-Trimethoxybenzaldeh 3,4,5-TriMethoxybenzaldenyde 3,4,5-TrimethoxybenZHldehyde Benzaldehyde, 3,4,5-trimethoxy- NSC 16692 OTAVA-BB BB7018801952 Three, four, five - preparation benzaldehyde Trimetazidine Impurity 9

1.3 CAS No.: 86-81-7

1.4 CID: 6858

1.5 EINECS(EC#): 201-701-6

1.6 Molecular Formula: C10H12O4 (isomer)

1.7 Inchi: InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3

1.8 InChkey: OPHQOIGEOHXOGX-UHFFFAOYSA-N

1.9 Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C=O

1.10 Isomers Smiles: COC1=CC(=CC(=C1OC)OC)C=O

2. Properties

2.1 Density: 1.133

2.1 Melting point: 73-76℃

2.1 Boiling point: 163-165℃ (10 mmHg)

2.1 Refractive index: 1.524?

2.1 Flash Point: 136.8oC

2.1 Precise Quality: 196.07400

2.1 PSA: 44.76000

2.1 logP: 1.52490

2.1 Solubility: methanol: 0.1?g/mL, clear

2.2 Appearance: white crystal

2.3 Storage: Air Sensitive. Ambient temperatures.

2.4 Chemical Properties: white to creamy powder or flakes 3,4,5-Trimethoxybenzaldehyde Preparation Products And Raw materials Preparation Products

2.5 Color/Form: White to creamy

2.6 Water Solubility: H2O: slightly soluble

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Safety and Handling

3.1 Hazard Codes: Xi; C

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S24/25

3.1 Hazard Declaration: H302

3.1 RIDADR: 250kgs

3.1 Caution Statement: P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, P501

3.1 WGK Germany: 3

3.1 RTECS: CU8462000

3.1 Sensitive: Air Sensitive

3.2 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :: CU8462000

CHEMICAL NAME :: Benzaldehyde, 3,4,5-trimethoxy-

CAS REGISTRY NUMBER :: 86-81-7

BEILSTEIN REFERENCE NO. :: 0395163

LAST UPDATED :: 199701

DATA ITEMS CITED :: 2

MOLECULAR FORMULA :: C10-H12-O4

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Bird - wild bird species

DOSE/DURATION :: 422 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: AECTCV Archives of Environmental Contamination and Toxicology. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 070944) V.1- 1973- Volume(issue)/page/year: 12,355,1983

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. 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.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

Mass spectrum (electron ionization)

UV/Visible spectrum

6. Synthesis Route

86-81-7Total: 7 Synthesis Route

4521-61-3 79 Suppliers

92085-78-4

86-81-7 247 Suppliers

Literatures:
Mauthner Journal fuer Praktische Chemie (Leipzig), 1931 , vol. <2> 129, p. 278 Full Text Show Details Frank; Fanta; Tarbell Journal of the American Chemical Society, 1948 , vol. 70, p. 2314,2317
Yield: null

3291-03-0 26 Suppliers

90754-75-9

86-81-7 247 Suppliers

Literatures:
Kalb; Gross Chemische Berichte, 1926 , vol. 59, p. 733
Yield: null

13400-02-7

1136-86-3 39 Suppliers

5320-31-0 5 Suppliers

86-81-7 247 Suppliers

Literatures:
Advanced Synthesis and Catalysis, , vol. 355, # 10 p. 1905 - 1910
Yield: null

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7. Other Information

7.0 Usage: 3,4,5-Trimethoxybenzaldehyde is used in the synthesis of trimethoprim and psychedelic phenethylamines. Also it can also be used in the production of plastic additives.

7.1 Mesh Entry Terms: 3,4,5-trimethoxybenzaldehyde

7.2 Manufacturing Info: Benzaldehyde, 3,4,5-trimethoxy-: ACTIVE

8. Computational chemical data

Molecular Weight: 196.19988g/mol
Molecular Formula: C₁₀H₁₂O₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 196.07355886
Monoisotopic Mass: 196.07355886
Complexity: 169
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 44.8
Heavy Atom Count: 14
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: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyBoAABACIAihSgAACCAAkIAAAiAEGiMgNJzKENRqAMSIlwBUKqYeK7BzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==