3-Morpholin-4-ylmethylbenzoic acid supplier

Name
3-Morpholin-4-ylmethylbenzoic acid
EINECS
CAS No. 67451-81-4
Article Data3
CAS DataBase
Density 1.233 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₅NO₃
Boiling Point 376.9 °C at 760 mmHg
Molecular Weight 221.256
Flash Point 181.8 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms 3-(1-oxa-4-azoniacyclohex-4-ylmethyl)benzoate;Benzoic acid, 3-(4-morpholinylmethyl)-;3-(Morpholinomethyl)benzoic Acid;3-Morpholin-4-ylmethyl-benzoic acid;
PSA 49.77000
LogP 1.15490

3-Morpholin-4-ylmethylbenzoic acid Specification

The 3-Morpholin-4-ylmethylbenzoic acid, with the CAS registry number 67451-81-4, is also known as Benzoic acid, 3-(4-morpholinylmethyl)-. This chemical's molecular formula is C₁₂H₁₅NO₃ and formula weight is 221.25. What's more, its systematic name is 3-(morpholin-4-ium-4-ylmethyl)benzoate.

Physical properties of 3-Morpholin-4-ylmethylbenzoic acid are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.46; (4)ACD/LogD (pH 7.4): -1.85; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 46.53 Å²; (11)Index of Refraction: 1.58; (12)Molar Refractivity: 59.71 cm³; (13)Molar Volume: 179.3 cm³; (14)Surface Tension: 51.9 dyne/cm; (15)Density: 1.233 g/cm³; (16)Flash Point: 181.8 °C; (17)Enthalpy of Vaporization: 65.89 kJ/mol; (18)Boiling Point: 376.9 °C at 760 mmHg; (19)Vapour Pressure: 2.37E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1COCCN1CC2=CC=CC(=C2)C(=O)O
(2)InChI: InChI=1S/C12H15NO3/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-16-7-5-13/h1-3,8H,4-7,9H2,(H,14,15)
(3)InChIKey: LZLRLAYVCUNAEX-UHFFFAOYSA-N

Product Name

3-Morpholin-4-ylmethylbenzoic acid

3-Morpholin-4-ylmethylbenzoic acid Specification

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