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5834-16-2

Basic Information
CAS No.: 5834-16-2
Name: 2-Thiophenecarboxaldehyde,3-methyl-
Molecular Structure:
Molecular Structure of 5834-16-2 (2-Thiophenecarboxaldehyde,3-methyl-)
Formula: C6H6OS
Molecular Weight: 126.18
Synonyms: 2-Formyl-3-methylthiophene;3-Methyl-2-formylthiophene;3-Methylthiophene-2-aldehyde;3-Methylthiophene-2-carboxaldehyde;
EINECS: 227-418-8
Density: 1.18 g/cm3
Melting Point: 260-262 °C
Boiling Point: 216 °C at 760 mmHg
Flash Point: 85.2 °C
Solubility: insoluble in water
Appearance: clear yellow to brown liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 23-24/25-36/37/39-26-36-7/9
Transport Information:
PSA: 45.31000
LogP: 1.86900
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Specification

The IUPAC name of 3-Methyl-2-thiophenecarboxaldehyde is 3-methylthiophene-2-carbaldehyde. With the CAS registry number 5834-16-2, it is also named as 2-Thiophenecarboxaldehyde,3-methyl-. The product's categories are Thiophene & Benzothiophene; Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Thiophenes. Besides, it is clear yellow to brown liquid, which should be sealed in a dark, cool and dry place at room temperature. In addition, its molecular formula is C6H6OS and molecular weight is 126.18.

The other characteristics of this product can be summarized as: (1)EINECS: 227-418-8; (2)ACD/LogP: 1.48; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.48; (5)ACD/LogD (pH 7.4): 1.48; (6)ACD/BCF (pH 5.5): 7.85; (7)ACD/BCF (pH 7.4): 7.85; (8)ACD/KOC (pH 5.5): 152.11; (9)ACD/KOC (pH 7.4): 152.11; (10)#H bond acceptors: 1; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 1; (13)Polar Surface Area: 45.31 Å2; (14)Index of Refraction: 1.593; (15)Molar Refractivity: 36.21 cm3; (16)Molar Volume: 106.8 cm3; (17)Polarizability: 14.35×10-24cm3; (18)Surface Tension: 42.6 dyne/cm; (19)Density: 1.18 g/cm3; (20)Flash Point: 85.2 °C; (21)Enthalpy of Vaporization: 45.23 kJ/mol; (22)Boiling Point: 216 °C at 760 mmHg; (23)Vapour Pressure: 0.144 mmHg at 25 °C.

Preparation of 3-Methyl-2-thiophenecarboxaldehyde: this chemical can be prepared by the reaction of 3-methyl-thiophene with N,N-dimethyl-formamide.



This reaction needs POCl3 by heating for 30 min. The yield is 35 %.

Uses of 3-Methyl-2-thiophenecarboxaldehyde: it can be used as pharmaceutical intermediate. Additionally, it can react with nitromethane to get 3-methyl-2-(2-nitro-vinyl)-thiophene.



This reaction needs KOH and methanol. The yield is 68 %.

When you are using this chemical, please be cautious about it as the following: it irritates to eyes, respiratory system and skin. Please keep container tightly closed in a well-ventilated place. And please do not breathe vapour. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. You should wear suitable protective clothing, gloves and eye/face protection to avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CC1=C(SC=C1)C=O
(2)InChI: InChI=1S/C6H6OS/c1-5-2-3-8-6(5)4-7/h2-4H,1H3
(3)InChIKey: BSQKBHXYEKVKMN-UHFFFAOYSA-N