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61874-04-2

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Basic Information
CAS No.: 61874-04-2
Name: 4-HYDROXY-3-CARBOXALDEHYDEACETIC ACID METHYL ESTER
Article Data: 12
Molecular Structure:
Molecular Structure of 61874-04-2 (4-HYDROXY-3-CARBOXALDEHYDEACETIC ACID METHYL ESTER)
Formula: C10H10O4
Molecular Weight: 194.187
Synonyms: 3-Formyl-4-hydroxyphenylaceticacid methyl ester;Methyl 2-(3-formyl-4-hydroxyphenyl)acetate;Methyl (3-formyl-4-hydroxyphenyl)acetate;
Density: 1.274 g/cm3
Boiling Point: 300.2 °C at 760 mmHg
Flash Point: 116.6 °C
Hazard Symbols: Xn
Risk Codes: 22
PSA: 63.60000
LogP: 0.92020
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Specification

The Benzeneaceticacid, 3-formyl-4-hydroxy-, methyl ester with CAS registry number of 61874-04-2 is also known as 4-Hydroxy-3-carboxaldehydeacetic acid methyl ester. The systematic name is Methyl 2-(3-formyl-4-hydroxyphenyl)acetate. In addition, the formula is C10H10O4 and the molecular weight is 194.18.

Physical properties about Benzeneaceticacid, 3-formyl-4-hydroxy-, methyl ester are: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 1.25; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 5; (8)Index of Refraction: 1.582; (9)Molar Refractivity: 50.84 cm3; (10)Molar Volume: 152.3 cm3; (11)Surface Tension: 51.6 dyne/cm; (12)Density: 1.274 g/cm3; (13)Flash Point: 116.6 °C; (14)Enthalpy of Vaporization: 56.19 kJ/mol; (15)Boiling Point: 300.2 °C at 760 mmHg; (16)Vapour Pressure: 0.000637 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES:O=Cc1cc(ccc1O)CC(=O)OC
2. InChI:InChI=1/C10H10O4/c1-14-10(13)5-7-2-3-9(12)8(4-7)6-11/h2-4,6,12H,5H2,1H3
3. InChIKey:NUMJEIDLAXIVPL-UHFFFAOYAN
4. Std. InChI:InChI=1S/C10H10O4/c1-14-10(13)5-7-2-3-9(12)8(4-7)6-11/h2-4,6,12H,5H2,1H3
5. Std. InChIKey:NUMJEIDLAXIVPL-UHFFFAOYSA-N