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CAS No.: | 17057-07-7 |
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Name: | 3-(2,5-DIOXO-2,5-DIHYDRO-PYRROL-1-YL)-BENZOIC ACID |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C11H7NO4 |
Molecular Weight: | 217.181 |
Synonyms: | Benzoicacid, m-maleimido- (8CI);(3-Carboxyphenyl)maleimide;3-Maleimidobenzoic acid;N-(3-Carboxyphenyl)maleimide;NSC 201626;m-Maleimidobenzoic acid; |
EINECS: | 241-118-4 |
Density: | 1.239 g/cm3 |
Melting Point: | 228-229 °C |
Boiling Point: | 332.9 °C at 760 mmHg |
Flash Point: | 155.1 °C |
Hazard Symbols: | Xi |
PSA: | 74.68000 |
LogP: | 0.87920 |
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The Benzoic acid,3-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-, with the CAS registry number 17057-07-7, is also known as Benzoic acid, 3-(aminomethyl)-. It belongs to the product category of Pharmacetical. Its EINECS registry number is 241-118-4. This chemical's molecular formula is C11H7NO4 and molecular weight is 217.18. Its IUPAC name is called 3-(2,5-dioxopyrrol-1-yl)benzoic acid. When you are using this chemical, please be cautious about it. It may cause inflammation to the skin or other mucous membranes.
Physical properties of Benzoic acid,3-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.74; (4)ACD/LogD (pH 7.4): -1.74; (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: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.598; (13)Molar Refractivity: 41.63 cm3; (14)Molar Volume: 121.9 cm3; (15)Surface Tension: 57.1 dyne/cm; (16)Density: 1.239 g/cm3; (17)Flash Point: 155.1 °C; (18)Enthalpy of Vaporization: 60.76 kJ/mol; (19)Boiling Point: 332.9 °C at 760 mmHg; (20)Vapour Pressure: 5.64E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)N2C(=O)C=CC2=O)C(=O)O
(2)InChI: InChI=1S/C11H7NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-6H,(H,15,16)
(3)InChIKey: ZJGBFJBMTKEFNQ-UHFFFAOYSA-N