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o-Anisaldehyde

  • Name o-Anisaldehyde
  • EINECS205-171-7
  • CAS No. 135-02-4
  • Density1.088 g/cm3
  • PSA26.30000
  • LogP1.50770
  • Solubilityinsoluble in water
  • Melting Point34-40 °C(lit.)
  • FormulaC8H8O2
  • Boiling Point243.5 °C at 760 mmHg
  • Molecular Weight136.15
  • Flash Point100.7 °C
  • Transport InformationN/A
  • Appearancelight yellow to pale brown
  • Safety26-36/37/39
  • Risk Codes36/38
  • Molecular Structure
    Molecular Structure of 135-02-4 (o-Anisaldehyde)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data478

o-Anisaldehyde Consensus Reports

Reported in EPA TSCA Inventory.

o-Anisaldehyde Specification

The o-Anisaldehyde, with the CAS registry number 135-02-4, has the IUPAC name of 2-methoxybenzaldehyde. For being a kind of light yellow to pale brown chemical, it is insoluble in water and is sensitive to air. Its product categories are including Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde. As to its production, it could be produces from the methylation reaction of salicylic aldehyde and dimethyl sulfate.

The characteristics of this chemical are as below: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.72; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 26.3; (9)Index of Refraction: 1.547; (10)Molar Refractivity: 39.68 cm3; (11)Molar Volume: 125.1 cm3; (12)Polarizability: 15.73 ×10-24 cm3; (13)Surface Tension: 37.2 dyne/cm; (14)Density: 1.088 g/cm3; (15)Flash Point: 100.7 °C; (16)Enthalpy of Vaporization: 48.05 kJ/mol; (17)Boiling Point: 243.5 °C at 760 mmHg; (18)Vapour Pressure: 0.032 mmHg at 25°C; (19)Exact Mass: 136.05243; (20)MonoIsotopic Mass: 136.05243; (21)Topological Polar Surface Area: 26.3; (22)Heavy Atom Count: 10; (23)Complexity: 112.

As to its usage, it is widely applied in many ways. It could be used as the intermediate of organic synthesis and also in the preparation of spice and medicine; It could also be the intermediates for fluorescent whitening agent, triphenylmethane dyes and mothproofing agent. 

When you are dealing with this chemical, you should be very cautious. It is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: COC1=CC=CC=C1C=O
(2)InChI: InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3
(3)InChIKey: PKZJLOCLABXVMC-UHFFFAOYSA-N 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2400mg/kg (2400mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS
National Technical Information Service. Vol. OTS0533625,
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 855, 1979.
rat LD50 oral 2500mg/kg (2500mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 855, 1979.

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