CAS 62642-59-5 4-[(Diethylamino)methyl]benzoic acid (HCID 948516)

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Basic information

CAS: 62642-59-5
Standard SMILES: CCN(CC)Cc1ccc(C(=O)O)cc1
InChIKey: LXMSVTJNSQLXGX-UHFFFAOYSA-N
Molecular formula: C12H17NO2
Average molar mass: 207.27 g/mol
Monoisotopic mass: 207.12592878

Names & identifiers

Preferred name: 4-[(Diethylamino)methyl]benzoic acid
IUPAC: 4-(diethylaminomethyl)benzoic acid
English name: 4-Diethylaminomethyl-benzoic acid
Molecular formula: C12H17NO2
Molecular weight: 207.27

Names & synonyms

62642-59-54-[(diethylamino)methyl]benzoic acid4-DIETHYLAMINOMETHYL-BENZOIC ACID4-((Diethylamino)methyl)benzoic acid4-(diethylaminomethyl)benzoic acidMFCD031424504-Diethylaminomethyl benzoic acid4-Diethylaminomethylbenzoic acidCambridge id 6753325Oprea1_724413AO-365/40892378p-diethylaminomethylbenzoic acid

Show more names

AKOS BB-9416p-[(Diethylamino)methyl]benzoic AcidBenzoic acid, 4-[(diethylaMino)Methyl]-

SCHEMBL4289838DTXSID60359167alpha-diethylamino-paratoluic AcidLXMSVTJNSQLXGX-UHFFFAOYSA-NHMS1586J044-((Diethylamino)methyl)benzoicacidSTK090501AKOS000102309

Database identifiers

CAS: 62642-59-5
PubChem CID: 948516
DTXSID: DTXSID60359167

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 194

Physicochemical properties

Melting point: 145 · 145-146 °C
Boiling point: 315.4 · 315.4±25.0 °C(Predicted)
Density: 1.082 · 1.082±0.06 g/cm3(Predicted)
storage temp.: Store at Room Tem.
pka: 4.03 · 4.03±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Risk Statements: 36 · 36
Safety Statements: 26 · 26

Safety & regulation

Safety data

risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501