2-Morpholin-4-ylmethylbenzoic acid
Basic information
- CAS
868543-19-5- Standard SMILES
O=C(O)c1ccccc1CN1CCOCC1- InChIKey
SSEVULBAGRUOPS-UHFFFAOYSA-N- Molecular formula
- C12H15NO3
- Average molar mass
- 221.25 g/mol
- Monoisotopic mass
- 221.10519334
Names & identifiers
- Preferred name
- 2-Morpholin-4-ylmethylbenzoic acid
- IUPAC
- 2-(morpholin-4-ylmethyl)benzoic acid
- English name
- 2-MORPHOLIN-4-YLMETHYLBENZOIC ACID
- Molecular formula
- C12H15NO3
- Molecular weight
- 221.25
Names & synonyms
2-Morpholin-4-ylmethylbenzoic acid868543-19-52-(morpholin-4-ylmethyl)benzoic acid2-(morpholinomethyl)benzoic acid2-Morpholin-4-ylmethyl-benzoic acidMFCD067977742-[(morpholin-4-yl)methyl]benzoic acid2-(4-morpholinylmethyl)benzoic acid2-MORPHOLIN-4-YLMETHYLBENZOICACIDSCHEMBL230275DTXSID60424445SCHEMBL30640558
Show more names
AKOS BB-9395TIMTEC-BB SBB011464BENZOIC ACID, 2-(4-MORPHOLINYLMETHYL)-
2-(morpholinomethyl) benzoic acidHMS1702C04SBB011464AKOS000303399SY109782TS-03165DB-001557CS-0127608
Database identifiers
- CAS
868543-19-5- PubChem CID
- 6484271
- DTXSID
DTXSID60424445
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 238
Physicochemical properties
- Boiling point
- 360.7 · 360.7±27.0 °C(Predicted)
- Density
- 1.233 · 1.233±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.56 · 3.56±0.36(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-41
- Safety Statements
- 26 · 26-39
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 22-41
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-39
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P280-P305+P351+P338-P310
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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