Methyl N-(diphenylmethylidene)glycinate

HCID 563248

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Basic information

CAS: 81167-39-7
Standard SMILES: COC(=O)CN=C(c1ccccc1)c1ccccc1
InChIKey: PQTOLHHWLUCKSB-UHFFFAOYSA-N
Molecular formula: C16H15NO2
Average molar mass: 253.29 g/mol
Monoisotopic mass: 253.11027872

Names & identifiers

Preferred name: Methyl N-(diphenylmethylidene)glycinate
IUPAC: methyl 2-(benzhydrylideneamino)acetate
English name: N-(Diphenylmethylene)glycine methyl ester
Molecular formula: C16H15NO2
Molecular weight: 253.3

Names & synonyms

DTXSID30340284Methyl N-(diphenylmethylidene)glycinateRefChem:1089607DTXCID5029136581167-39-7N-(Diphenylmethylene)glycine methyl esterMethyl 2-((diphenylmethylene)amino)acetatemethyl n-(diphenylmethylene)glycinateDiphenylmethylene-Glycine Methyl estermethyl 2-(benzhydrylideneamino)acetateMFCD06661218methyl 2-[(diphenylmethylidene)amino]acetate

Show more names

DPM-Gly-OMeLIXC-011 CellMethyl diphenylmethyleneglycinateMethyl 3-aza-4,4-diphenylbut-3-enoatMethyl 3-aza-4,4-diphenylbut-3-enoateBenzophenoneimine glycine Methyl Estermethyl2-(diphenylmethyleneamino)acetate

Methyl [(diphenylmethylene)amino]acetate(Benzhydrylideneamino)acetic acid methyl esterFD1094GS-4225n-diphenylmethylideneglycine methyl esterMethyl2-((diphenylmethylene)amino)acetatePD197006(Benzhydrylideneamino) acetic acid methyl ester

Database identifiers

CAS: 81167-39-7
PubChem CID: 563248
DTXSID: DTXSID30340284
EC Number: 695-130-3
Nikkaji: J418.607I

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 293

Physicochemical properties

Melting point: 42 · 42-44C
Boiling point: 342.8 · 342.8±34.0 °C(Predicted)
Density: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 2.22 · 2.22±0.50(Predicted)
form: Solid
color: White to pale yellow
InChI: InChI=1S/C16H15NO2/c1-19-15(18)12-17-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKey: PQTOLHHWLUCKSB-UHFFFAOYSA-N
SMILES: C(OC)(=O)C/N=C(/C1=CC=CC=C1)\C1=CC=CC=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2925199590 · 2925199590

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.