Name: alpha-(3,4-dihydroxyphenyl)lactic acid
SKU: 22681-72-7

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Basic Information

Molecular Structure:
CAS No.:	22681-72-7
Name:	alpha-(3,4-dihydroxyphenyl)lactic acid

Formula:	C₉H₁₀O₅
Molecular Weight:	198.175
Synonyms:	Lacticacid, 2-(3,4-dihydroxyphenyl)- (8CI);a-(3,4-Dihydroxyphenyl)lactic acid;2-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid;3,4-dihydroxyphenyllactic acid;
Density:	1.54 g/cm³
Boiling Point:	480.3 °C at 760 mmHg
Flash Point:	258.4 °C
PSA:	97.99000
LogP:	0.38990

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Specification

The Benzeneacetic acid, a,3,4-trihydroxy-a-methyl-, with the CAS registry number 22681-72-7, has the systematic name of 2-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid. And the molecular formula of this chemical is C₉H₁₀O₅. It is a kind of organics, and should be stored in the dry and cool environment.

The physical properties of Benzeneacetic acid, a,3,4-trihydroxy-a-methyl- are as following: (1)ACD/LogP; -0.07; (2)# of Rule of 5 Violations; 0; (3)ACD/LogD (pH 5.5); -2.54; (4)ACD/LogD (pH 7.4); -3.73; (5)ACD/BCF (pH 5.5); 1; (6)ACD/BCF (pH 7.4); 1; (7)ACD/KOC (pH 5.5); 1; (8)ACD/KOC (pH 7.4); 1; (9)#H bond acceptors; 5; (10)#H bond donors; 4; (11)#Freely Rotating Bonds; 5; (12)Polar Surface Area; 53.99 Å²; (13)Index of Refraction; 1.649; (14)Molar Refractivity; 46.86 cm³; (15)Molar Volume; 128.6 cm³; (16)Polarizability; 18.58×10^-24cm³; (17)Surface Tension; 79.5 dyne/cm; (18)Density; 1.54 g/cm³; (19)Flash Point; 258.4 °C; (20)Enthalpy of Vaporization; 78.45 kJ/mol; (21)Boiling Point; 480.3 °C at 760 mmHg; (22)Vapour Pressure; 4.91E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(O)(c1cc(O)c(O)cc1)C
(2)InChI: InChI=1/C9H10O5/c1-9(14,8(12)13)5-2-3-6(10)7(11)4-5/h2-4,10-11,14H,1H3,(H,12,13)
(3)InChIKey: NDGMYGNFKSMYBB-UHFFFAOYAD