CAS 36476-87-6 1-(Diphenylmethyl)azetidine-3-carboxylic acid (HCID 2735440)

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Basic information

CAS: 36476-87-6
Standard SMILES: O=C(O)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIKey: BRSCYENHLCPOAU-UHFFFAOYSA-N
Molecular formula: C17H17NO2
Average molar mass: 267.32 g/mol
Monoisotopic mass: 267.12592878

Names & identifiers

Preferred name: 1-(Diphenylmethyl)azetidine-3-carboxylic acid
IUPAC: 1-benzhydrylazetidine-3-carboxylic acid
English name: 1-Benzhydrylazetidine-3-carboxylic acid
Molecular formula: C17H17NO2
Molecular weight: 267.32

Names & synonyms

1-(Diphenylmethyl)azetidine-3-carboxylic acidRefChem:427747673-104-21-benzhydrylazetidine-3-carboxylic acid36476-87-61-BENZHYDRYLAZETANE-3-CARBOXYLIC ACIDMFCD015665391-benzhydryl-3-azetidinecarboxylic acid3-AZETIDINECARBOXYLIC ACID, 1-(DIPHENYLMETHYL)-SCHEMBL853861-Diphenylmethyl-3-carboxyazetidine1-(DIPHENYLMETHYL)-3-AZETIDINECARBOXYLIC ACID

Show more names

AKOS MSC-0098BUTTPARK 37\04-16RARECHEM AL BO 07691-Diphenylmethyl-azetidin...1-Benzhydryl azetan 3-carboxylic acid1-BENZHYDRYLAZETIDINE-3-CARBOXYLIC ACID 95%1-BENZHYDRYLAZETIDINE-3-CARBOXYLIC ACID,98%

MS-00761-Benzhydryl-3 -azetidinecarboxylic acidSY0183681-(Diphenylmethyl)azetidine-3-carboxylicacidSR-01000308213-1Maybridge3_0040721-(diphenylmethyl)-3-carboxyazetidine1-diphenylmethylazetidine-3-carboxylic acid

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 308

Physicochemical properties

Melting point: 178 °C · 178 °C
Boiling point: 410.2 · 410.2±45.0 °C(Predicted)
Density: 1.235 · 1.235±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
solubility: DMF, DMSO
form: Solid
pka: 2 · 2+-.0.20(Predicted)
color: Brown Crystalline
CAS DataBase Reference: 36476 · 36476-87-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Hazard Codes: Xi,T
Risk Statements: 20 · 20/21/22-36/37/38-25
Safety Statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.