CAS 73279-04-6 1-(3-Hydroxybenzyl)piperidine (HCID 826974)

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Basic information

CAS: 73279-04-6
Standard SMILES: Oc1cccc(CN2CCCCC2)c1
InChIKey: ORGBERFQYFWYGX-UHFFFAOYSA-N
Molecular formula: C12H17NO
Average molar mass: 191.27 g/mol
Monoisotopic mass: 191.13101416

Names & identifiers

Preferred name: 1-(3-Hydroxybenzyl)piperidine
IUPAC: 3-(piperidin-1-ylmethyl)phenol
English name: 3-(1-Piperidinylmethyl)phenol
Molecular formula: C12H17NO
Molecular weight: 191.27

Names & synonyms

1-(3-Hydroxybenzyl)piperidineRefChem:423888664-142-03-(1-Piperidinylmethyl)phenol73279-04-63-(piperidin-1-ylmethyl)phenol3-(1-Piperidinomethyl)phenol3-(1-piperidylmethyl)phenolMFCD00800250Roxatidine Phenol ImpurityN-3-hydroxybenzylpiperidineSCHEMBL3154468

Show more names

Piperidinol3-(1-PiperidinylBUTTPARK 99\50-17Roxatidine Impurity 43-(1-Piperidinyl)Phenolm-(Piperidinomethyl)phenol

3-(1-piperidinylmethyl)-phenolAKOS006343444AC-19427F31136Phenol, 3-(1-piperidinylmethyl)-3-(piperidinomethyl)phenolAMY52733-[(piperidin-1-yl)methyl]phenol

Database identifiers

CAS: 73279-04-6
PubChem CID: 826974
DTXSID: DTXSID70356602
ChEMBL: CHEMBL1626137
EC Number: 664-142-0
Nikkaji: J94.717B

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 23.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 166

Physicochemical properties

Melting point: 137 · 137-138°C
Boiling point: 308.1 · 308.1±17.0 °C(Predicted)
Density: 1.097 · 1.097±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 9.97 · 9.97±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C12H17NO/c14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-13/h4-6,9,14H,1-3,7-8,10H2
InChIKey: ORGBERFQYFWYGX-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC(CN2CCCCC2)=C1
CAS DataBase Reference: 73279 · 73279-04-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (88.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.