CAS No.60875-16-3,4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	60875-16-3
Name:	4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
Article Data:	18

Formula:	C₁₁H₁₀N₂O₃
Molecular Weight:	218.212
Synonyms:	Benzoicacid, p-(3-methyl-5-oxo-2-pyrazolin-1-yl)- (6CI);1-(4-Carboxyphenyl)-3-methyl-2-pyrazolin-5-one;1-(4-Carboxyphenyl)-3-methyl-2-pyrazolinone;1-(4-Carboxyphenyl)-3-methyl-5-pyrazolone;1-(p-Carboxyphenyl)-3-methyl-5-pyrazolone;4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid;4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid;4-(3-Methyl-5-oxopyrazol-1-yl)benzoicacid;
EINECS:	262-509-6
Density:	1.37 g/cm³
Melting Point:	285 °C (dec.)(lit.)
Boiling Point:	477.6 °C at 760 mmHg
Flash Point:	242.7 °C
Appearance:	CREAM TO LIGHT ORANGE-BROWN FINE POWDER
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	24/25
PSA:	69.97000
LogP:	0.99800

Raw Materials

141-97-9

5326-27-2

619-67-0

150-13-0

Downstream Products

107430-43-3

Total:67 Page 1 of 2 1 2 Next>>

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Specification

The 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid with the CAS number 60875-16-3 is also called Benzoic acid,4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-. The IUPAC name is 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid. Its molecular formula is C₁₁H₁₀N₂O₃. The EINECS registry number is 262-509-6. This chemical belongs to the following product categories: (1)Building Blocks; (2)Heterocyclic Building Blocks; (3)Pyrazoles.

The properties of the chemical are: (1)ACD/LogP: 0.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.9; (4)ACD/LogD (pH 7.4): -2.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.66; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 58.97 Å²; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 57.52 cm³; (15)Molar Volume: 159.1 cm³; (16)Polarizability: 22.8×10^-24cm³; (17)Surface Tension: 54.6 dyne/cm; (18)Enthalpy of Vaporization: 78.12 kJ/mol; (19)Vapour Pressure: 6.24×10^-10 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. You should wear avoid this chemical contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2ccc(N1/N=C(\CC1=O)C)cc2
(2)InChI: InChI=1/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16)
(3)InChIKey: CUGBBQWDGCXWNB-UHFFFAOYAH