2-Propynoic acid,3-(3-nitrophenyl)- supplier

Name
(3-NITROPHENYL)-PROPYNOIC ACID
EINECS
CAS No. 4996-15-0
Article Data9
CAS DataBase
Density 1.47 g/cm³
Solubility
Melting Point
Formula C₉H₅NO₄
Boiling Point 393.2 °C at 760 mmHg
Molecular Weight 191.143
Flash Point 177.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Propiolicacid, (m-nitrophenyl)- (6CI,7CI,8CI);3-(3-Nitrophenyl)-2-propynoic acid;NSC408177;m-Nitrophenylpropiolic acid;(3-Nitrophenyl)-propynoic acid;3-(3-Nitrophenyl)prop-2-ynoic acid;
PSA 83.12000
LogP 1.55410

2-Propynoic acid,3-(3-nitrophenyl)- Specification

The 2-Propynoic acid,3-(3-nitrophenyl)-, with the CAS registry number 4996-15-0, is also known as (3-Nitrophenyl)-propynoic acid. This chemical's molecular formula is C₉H₅NO₄ and molecular weight is 191.14. What's more, its systematic name is 3-(3-Nitrophenyl)prop-2-ynoic acid.

Physical properties of 2-Propynoic acid,3-(3-nitrophenyl)- are: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 72.12 Å²; (11)Index of Refraction: 1.635; (12)Molar Refractivity: 46.33 cm³; (13)Molar Volume: 129.2 cm³; (14)Polarizability: 18.36×10^-24cm³; (15)Surface Tension: 74.8 dyne/cm; (16)Density: 1.47 g/cm³; (17)Flash Point: 177.6 °C; (18)Enthalpy of Vaporization: 67.82 kJ/mol; (19)Boiling Point: 393.2 °C at 760 mmHg; (20)Vapour Pressure: 6.9E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C#CC(=O)O
(2)InChI: InChI=1S/C9H5NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,(H,11,12)
(3)InChIKey: LOZNNNHOSZGZOD-UHFFFAOYSA-N

Product Name

(3-NITROPHENYL)-PROPYNOIC ACID

2-Propynoic acid,3-(3-nitrophenyl)- Specification

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