Benzyl isocyanoacetate - CAS 41995-26-0

Catalog:	BB053954
Product Name:	Benzyl isocyanoacetate
CAS:	41995-26-0
Synonyms:	Acetic acid, isocyano-, phenylmethyl ester; Acetic acid, 2-isocyano-, phenylmethyl ester; Isocyanoacetic acid benzyl ester; Phenylmethyl 2-isocyanoacetate

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	benzyl 2-isocyanoacetate
Molecular Weight:	175.18
Molecular Formula:	C10H9NO2
Canonical SMILES:	[C-]#[N+]CC(=O)OCC1=CC=CC=C1
InChI:	InChI=1S/C10H9NO2/c1-11-7-10(12)13-8-9-5-3-2-4-6-9/h2-6H,7-8H2
InChI Key:	KEIDMGYNZDOOBR-UHFFFAOYSA-N
Boiling Point:	110-120°C
Melting Point:	27.5-28.5°C
Purity:	≥95%
Appearance:	Pale Brown Solid

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Carbonyl Compounds

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]; H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	210
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.06332853
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	175.06332853
Rotatable Bond Count:	4
Topological Polar Surface Area:	30.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9