2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile

HCID 3916227

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Basic information

CAS: 59577-32-1
Standard SMILES: COc1ccc(COC(=O)ON=C(C#N)c2ccccc2)cc1
InChIKey: IPRBOQUKBZNCAG-UHFFFAOYSA-N
Molecular formula: C17H14N2O4
Average molar mass: 310.3 g/mol
Monoisotopic mass: 310.09535693

Names & identifiers

Preferred name: 2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile
IUPAC: [[cyano(phenyl)methylidene]amino] (4-methoxyphenyl)methyl carbonate
English name: 2-(4-METHOXYBENZYLOXYCARBONYLOXYIMINO)-2-PHENYLACETONITRILE
Molecular formula: C17H14N2O4
Molecular weight: 310.3

Names & synonyms

2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile59577-32-1DTXSID70397939RefChem:252468DTXCID60348798623-505-3[[cyano(phenyl)methylidene]amino] (4-methoxyphenyl)methyl carbonateSCHEMBL6754662(Z)-[CYANO(PHENYL)METHYLIDENE]AMINO (4-METHOXYPHENYL)METHYL CARBONATEIPRBOQUKBZNCAG-UHFFFAOYSA-NDB-0534172-(4-methoxybenzyl)oxycarbonyloxyimino-2-phenylacetonitrile

Show more names

MOZ-ON(Z)-N-((4-METHOXYBENZYLOXY)CARBONYLOXY) BENZIMIDOYL CYANIDE2-(4-methoxybenzyloxycarbonyloxyimino)-2-phenyl-acetonitrilBenzeneacetonitrile, α-[[[[(4-methoxyphenyl)methoxy]carbonyl]oxy]imino]- (9CI)

[({[(4-Methoxyphenyl)methoxy]carbonyl}oxy)imino](phenyl)acetonitrile

Database identifiers

CAS: 59577-32-1
PubChem CID: 3916227
DTXSID: DTXSID70397939
EC Number: 623-505-3

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 80.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 23
Formal charge: 0
Complexity: 454

Physicochemical properties

Melting point: 110 · 110-115 °C (lit.)
Boiling point: 445.125 · 445.125±47.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.164 · 1.164±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
storage temp.: 2 · 2-8°C
form: solid
BRN: 3006152 · 3006152
InChI: 1S/C17H14N2O4/c1-21-15-9-7-13(8-10-15)12-22-17(20)23-19-16(11-18)14-5-3-2-4-6-14/h2-10H,12H2,1H3/b19-16-
InChIKey: IPRBOQUKBZNCAG-MNDPQUGUSA-N
SMILES: COc1ccc(COC(=O)O\N=C(\C#N)c2ccccc2)cc1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
F: 10 · 10-21
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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, 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 39 reports by companies from 2 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

F: 10-21
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile (MOZ-ON) is suitable for use in the synthesis of biotinylated ampicillin sulfone, a bifunctional mechanism-based inhibitor for the selection of active site serine β-lactamases.

General Description2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile (MOZ-ON) is an organic building block.