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2,5-Dimethoxybenzaldehyde structure
2,5-Dimethoxybenzaldehyde structure

2,5-Dimethoxybenzaldehyde

Iupac Name:2,5-dimethoxybenzaldehyde
CAS No.: 93-02-7
Molecular Weight:166.176
Modify Date.: 2022-11-29 05:45
Introduction: 2,5-Dimethoxybenzaldehyde is an organic compound and a benzaldehyde derivative. One of its uses is the production of 2,5-dimethoxyphenethylamine, also known as 2C-H. 2C-H is used to produce many other substituted phenethylamines such as 2C-B, 2C-I and 2C-C. View more+
1. Names and Identifiers
1.1 Name
2,5-Dimethoxybenzaldehyde
1.2 Synonyms

2,5-(MeO)2PhCHO 2,5-Dimethoxybenzald 2,5-DIMETHOXYBENZALDEHYDE 2,5-dimethoxy-benzaldehyde 2,5-dimethoxybenzenecarbaldehyde 2,5-dimethoxycarboxaldehyde 4-08-00-01759 4-08-00-01759 (Beilstein Handbook Reference) 509301 5-DiMethoxy benzaldehyde 93-02--7 Benzaldehyde, 2,5-dimethoxy- Benzaldehyde,2,5-dimethoxy EINECS 202-211-5 gentisic aldehyde dimethyl ether MFCD00003314 NSC 6315 VHR BO1 EO1

1.3 CAS No.
93-02-7
1.4 CID
66726
1.5 EINECS(EC#)
202-211-5
1.6 Molecular Formula
C9H10O3 (isomer)
1.7 Inchi
InChI=1S/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H3
1.8 InChkey
AFUKNJHPZAVHGQ-UHFFFAOYSA-N
1.9 Canonical Smiles
COC1=CC(=C(C=C1)OC)C=O
1.10 Isomers Smiles
COC1=CC(=C(C=C1)OC)C=O
2. Properties
2.1 Density
1.114
2.1 Melting point
45-50℃
2.1 Boiling point
146℃ (10 torr)
2.1 Refractive index
1.5260 (estimate)
2.1 Flash Point
120.6 °C
2.1 Precise Quality
166.062988
2.1 PSA
35.53000
2.1 logP
1.51630
2.1 Solubility
795mg/l
2.2 Appearance
Yellow to beige Crystalline Powder, Crystals and/or Chunks
2.3 Storage
Air Sensitive. Ambient temperatures.
2.4 Chemical Properties
yellow crystalline solid
2.5 Color/Form
Yellow to beige
2.6 Water Solubility
soluble in chloroform and methanol. Slightly soluble in water.
2.7 Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
2.8 StorageTemp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
3.1 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 29 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H334 (79.31%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
H335 (96.55%): 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, P271, P280, P285, P302+P352, P304+P340, P304+P341, P305+P351+P338, P312, P321, P332+P313, P337+P313, P342+P311, P362, P403+P233, P405, and P501
3.2 Usage
2,5-Dimethoxybenzaldehyde is an organic compound and a benzaldehyde derivative. One of its uses is the production of 2,5-dimethoxyphenethylamine, also known as 2C-H. 2C-H is used to produce many other substituted phenethylamines such as 2C-B, 2C-I and 2C-C.
4. Safety and Handling
4.1 Symbol
GHS07, GHS08
4.1 Hazard Codes
Xi
4.1 Signal Word
Danger
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Packing Group
I; II; III
4.1 Hazard Declaration
H315-H319-H334-H335
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261-P305 + P351 + P338-P342 + P311
4.1 WGK Germany
2
4.1 RTECS
CU5740500
4.1 Safety

Hazard Codes 2,5-Dimethoxybenzaldehyde (CAS NO.93-02-7): XiIrritant
Risk Statements: 36/37/38-43?
R36/37/38: Irritating to eyes, respiratory system and skin.?R43:May cause sensitization by skin contact.
Safety Statements: 26-36/37/39-24/25
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.?S24/25: Avoid contact with skin and eyes.
WGK Germany: 2
RTECS: CU5740500
Hazard Note: Irritant
HS Code: 29124900?

4.2 Sensitive
Air Sensitive
4.3 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1600mg/kg (1600mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: TREMOR

BEHAVIORAL: MUSCLE WEAKNESS
National Technical Information Service. Vol. OTS0533614,
mouse LD50 oral 1600mg/kg (1600mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: EXCITEMENT

BEHAVIORAL: MUSCLE WEAKNESS
National Technical Information Service. Vol. OTS0533614,
rat LD50 intraperitoneal 800mg/kg (800mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
National Technical Information Service. Vol. OTS0533614,
rat LD50 oral > 3200mg/kg (3200mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
National Technical Information Service. Vol. OTS0533614,

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Respiratory sensitization, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

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.

P284 [In case of inadequate ventilation] wear respiratory protection.

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.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

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

8. Other Information
8.0 Manufacturing Info
Benzaldehyde, 2,5-dimethoxy-: ACTIVE
8.1 Usage
2,5-Dimethoxybenzaldehyde is used in the preparation of 2,5-dimethoxyphenethylamine, which is utilized to prepare psychoactive drugs such as 2,5-dimethoxy-4-bromophenethylamine, 2,5-dimethoxy-4-iodophenethylamine and 4-Chloro-2,5-dimethoxy-phenethylamine. It acts as an intermediate in organic synthesis.
9. Computational chemical data
  • Molecular Weight: 166.176g/mol
  • Molecular Formula: C9H10O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 166.062994177
  • Monoisotopic Mass: 166.062994177
  • Complexity: 147
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 35.5
  • Heavy Atom Count: 12
  • 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyBoAABACIAihSgAACCAAkIAAIiAEGCMgMJjaENRqAMWAk4BEIqYfKyDCOAQABAAAIAAACAAIAABAAAAAAAAAAAA==
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