1-(Diphenylmethyl)azetidin-3-ol

HCID 330448CAS 18621-17-5

Substructure search Find similar structures

Basic information

Standard SMILES: OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIKey: MMAJXKGUZYDTHV-UHFFFAOYSA-N
Molecular formula: C16H17NO
Average molar mass: 239.31 g/mol
Monoisotopic mass: 239.13101416

Names & identifiers

Preferred name: 1-(Diphenylmethyl)azetidin-3-ol
IUPAC: 1-benzhydrylazetidin-3-ol
English name: 1-benzhydrylazetidin-3-Ol
Molecular formula: C16H17NO
Molecular weight: 239.31

Names & synonyms

1-(diphenylmethyl)azetidin-3-olDTXSID20940050RefChem:427742DTXCID30897400606-074-61-Benzhydrylazetidin-3-ol18621-17-51-Benzhydrylazetan-3-ol1-(Diphenylmethyl)-3-hydroxyazetidine1-Benzhydryl-azetidin-3-ol40432-51-71-(Diphenylmethyl)-3-azetidinol

Show more names

NSC 3190451-BenzhydryLBaricitinib-008BUTTPARK 37\04-131-Benzydrylazetan-3-ol-benzhydrylazetidin-3-olN-Benzhydryl-3-azetidinol

1-benzhydryl-3-hydroxyazetidine1-Benzhydryl-3-azetidinol300683-73-23-Azetidinol, 1-(diphenylmethyl)-1-diphenylmethyl-3-hydroxyazetidineMFCD002051091-diphenylmethylazetidin-3-ol1-benzhydryl-3-azetanol

Database identifiers

CAS: 18621-17-5
PubChem CID: 330448
DTXSID: DTXSID20940050
ChEMBL: CHEMBL3763552
UNII: 98B9Q298FP
EC Number: 606-074-6
Nikkaji: J82.782G

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 23.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 232

Physicochemical properties

Melting point: 106 °C · 106 °C
Boiling point: 353.8 · 353.8±42.0 °C(Predicted)
Density: 1.189 · 1.189±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 14.24 · 14.24±0.20(Predicted)
color: Off-White to Pale Yellow
InChI: InChI=1S/C16H17NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2
InChIKey: MMAJXKGUZYDTHV-UHFFFAOYSA-N
SMILES: N1(C(C2=CC=CC=C2)C2=CC=CC=C2)CC(O)C1
CAS DataBase Reference: 18621 · 18621-17-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Warning
Hazard statements: 315 · H315-H319-H314-H318
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: Xi,C
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
RIDADR: 3259 · UN3259
Hazard Note: Irritant
HazardClass: 8 · 8
HS Code: 29339900 · 29339900
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.

Danger

H314 (86.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 7 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Active Update: 23-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32830

Hazard Classes and CategoriesSkin Corr. 1B (86.7%)

Safety data

ridadr: UN3259
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS05
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 26-37/39
hazard_class: 8
Hazard statements: H315-H319-H314-H318
REACH Registrations: Inactive
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a