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CAS No.: | 62642-62-0 |
---|---|
Name: | 4-(MORPHOLINOMETHYL)BENZOIC ACID |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C12H15NO3 |
Molecular Weight: | 221.256 |
Synonyms: | 4-(Morpholin-4-ylmethyl)benzoicacid;4-(Morpholinomethyl)benzoic acid;4-Morpholin-4-ylmethylbenzoic acid; |
EINECS: | 676-819-8 |
Density: | 1.233 g/cm3 |
Melting Point: | 179-183 °C |
Boiling Point: | 369.8 °C at 760 mmHg |
Flash Point: | 177.4 °C |
Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 49.77000 |
LogP: | 1.15490 |
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The Benzoicacid, 4-(4-morpholinylmethyl)-, with the CAS registry number of 62642-62-0, is also known as AKOS BB-9472 and 4-Morpholin-4-ylmethylbenzoic acid. This chemical's molecular formula is C12H15NO3 and molecular weight is 221.25. What's more, its IUPAC name is 4-(Morpholin-4-ium-4-ylmethyl)benzoate. In addition, it should be stored in dry, cool, airtight place. And avoid contact with oxidant, otherwise it would decompose.
Physical properties about are: (1)ACD/LogP: 0.85; (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: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 38.77 Å2; (11)Index of Refraction: 1.58; (12)Molar Refractivity: 59.71 cm3; (13)Molar Volume: 179.3 cm3; (14)Polarizability: 23.67×10-24 cm3; (15)Surface Tension: 51.9 dyne/cm; (16)Density: 1.233 g/cm3; (17)Flash Point: 177.4 °C; (18)Enthalpy of Vaporization: 65.05 kJ/mol; (19)Boiling Point: 369.8 °C at 760 mmHg; (20)Melting Point: 179-183 °C; (21)Vapour Pressure: 4.02E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ccc(cc1)CN2CCOCC2
(2) InChI: InChI=1/C12H15NO3/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13/h1-4H,5-9H2,(H,14,15)
(3) InChIKey: QYBXZYYECZFQRX-UHFFFAOYAK