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1-Naphthalenecarboxylicacid, 2,3-dihydroxy- (16715-77-8)

Identification
Name:1-Naphthalenecarboxylicacid, 2,3-dihydroxy-
Synonyms:1-Naphthoicacid, 2,3-dihydroxy- (8CI);1-Carboxy-2,3-dihydroxynaphthalene;2,3-Dihydroxynaphthoic acid;2,3-Dihydroxynaphthalene-1-carboxylic acid;
CAS:16715-77-8
Molecular Formula: C11H8O4
Molecular Weight: 204.17882
InChI: InChI=1/C11H8O4/c12-8-5-6-3-1-2-4-7(6)9(10(8)13)11(14)15/h1-5,12-13H,(H,14,15)
Molecular Structure: (C11H8O4) 1-Naphthoicacid, 2,3-dihydroxy- (8CI);1-Carboxy-2,3-dihydroxynaphthalene;2,3-Dihydroxynaphthoic acid...
Properties
Flash Point: 464.6 °C at 760 mmHg
Boiling Point: 464.6 °C at 760 mmHg
Density:1.535 g/cm3
Refractive index:1.761
Specification:

The IUPAC name of 2,3-Dihydroxynaphthalene-1-carboxylic acid is 2,3-Dihydroxynaphthalene-1-carboxylic acid. With the CAS registry number 16715-77-8, it is also named as beta-Oxynaphtoic acid. In addition, its molecular formula is C11H8O4 and its molecular weight is 204.18. 

The other characteristics of 2,3-Dihydroxynaphthalene-1-carboxylic acid can be summarized as: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.48; (4)ACD/LogD (pH 7.4): -0.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.97; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 4; (10)H bond donors: 3; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.761; (14)Molar Refractivity: 54.78 cm3; (15)Molar Volume: 132.9 cm3; (16)Polarizability: 21.71×10-24cm3; (17)Surface Tension: 84.6 dyne/cm; (18)Density: 1.535 g/cm3; (19)Flash Point: 248.9 °C; (20)Enthalpy of Vaporization: 76.5 kJ/mol; (21)Boiling Point: 464.6 °C at 760 mmHg; (22)Vapour Pressure: 1.97E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)c2c1c(cccc1)cc(O)c2O
(2)InChI:InChI=1/C11H8O4/c12-8-5-6-3-1-2-4-7(6)9(10(8)13)11(14)15/h1-5,12-13H,(H,14,15)
(3)InChIKey:WZPLEIAOQJXZJX-UHFFFAOYAL
(4)Std. InChI:InChI=1S/C11H8O4/c12-8-5-6-3-1-2-4-7(6)9(10(8)13)11(14)15/h1-5,12-13H,(H,14,15)
(5)Std. InChIKey:WZPLEIAOQJXZJX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2700mg/kg (2700mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 23(9), Pg. 54, 1979.
rabbit LD50 oral 12800mg/kg (12800mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 23(9), Pg. 54, 1979.
rat LD50 oral 24500mg/kg (24500mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 23(9), Pg. 54, 1979.

Flash Point: 464.6 °C at 760 mmHg
Safety Data
 

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