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4-(Morpholinomethyl)benzoic Acid

CAT: 0572-TRC-M725180-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M725180-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
62642-62-0
Synonyms
4-(4-Morpholinylmethyl)benzoic Acid; 4-(Morpholin-4-ylmethyl)benzoic Acid;
Hazard Statement
No Data Available
Smiles
Cc1ccnc2c(cccc12)S(=O)(=O)Cl
Molecular Formula
C10 H8 Cl N O2 S
Molecular Weight
241.694
InChI
InChI=1S/C10H8ClNO2S/c1-7-5-6-12-10-8(7)3-2-4-9(10)15(11,13)14/h2-6H,1H3
Additionnal Information
IUPAC name: 4-methylquinoline-8-sulfonyl chloride
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-(Morpholin-4-ium-4-ylmethyl)benzoate
CAS Number62642-62-0
PubChem CID703507
IUPAC Name4-(morpholin-4-ylmethyl)benzoic acid
Molecular FormulaC12H15NO3
Molecular Weight221.25
XLogP-1.2
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity230
SMILES
C1COCCN1CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/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)
InChIKey
QYBXZYYECZFQRX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Morpholin-4-ium-4-ylmethyl)benzoate
CAS: 62642-62-0
CID: 703507
Formula: C12H15NO3
MW: 221.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight221.25
XLogP3-1.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass221.10519334
Monoisotopic Mass221.10519334
Topological Polar Surface Area49.8 Ų
Heavy Atom Count16
Formal Charge0
Complexity230
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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