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Product No: DT4701

N,N'-Diisopropyl-O-(4-nitrobenzyl)isourea [for HPLC Labeling], >95.0%

Name: N,N'-Diisopropyl-O-(4-nitrobenzyl)isourea [for HPLC Labeling]
Brand: Chempure

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CAS Number

2978-11-2

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IUPAC name	(4-nitrophenyl)methyl N,N'-di(propan-2-yl)carbamimidate
canonical smiles	CC(C)NC(=NC(C)C)OCC1=CC=C(C=C1)[N+](=O)[O-]
inchi	InChI=1S/C14H21N3O3/c1-10(2)15-14(16-11(3)4)20-9-12-5-7-13(8-6-12)17(18)19/h5-8,10-11H,9H2,1-4H3,(H,15,16)
inchi key	FYDMCLCYYCIDMZ-UHFFFAOYSA-N
molecular formula	C14H21N3O3
synonyms	2978-11-2 O-(4-Nitrobenzyl)-N,N'-diisopropylisourea Carbamimidic acid, N,N'-bis(1-methylethyl)-, (4-nitrophenyl)methyl ester 4-nitrobenzyl n,n'-diisopropylcarbamimidate O-(P-NITROBENZYL)-N,N'-DIISOPROPYLUREA

Computed Properties

Molecular Weight:	279.33 g/mol
XLogP3:	2.9
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	6
Exact Mass:	279.15829154 g/mol
Monoisotopic Mass:	279.15829154 g/mol
Topological Polar Surface Area:	79.4 Å²
Heavy Atom Count:	20
Formal Charge:	0
Complexity:	329
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Carbamimidic acid, N,N'-bis(1-methylethyl)-, (4-nitrophenyl)methyl ester

O-p-nitrobenzyl-N,N-diisopropyl-isourea

(4-Nitrophenyl)methyl 2,2,2-trichloroethanimidate

Triethyl-[2-(4-nitrophenyl)-2-oxoethyl]azanium

(4-Nitrophenyl) 2,3-dibromopropanoate

Diisopropyl 4-nitrobenzylphosphonate

(4-nitrophenyl)methyl N,N'-dicyclohexylcarbamimidate

methyl 4-[[N,N'-di(propan-2-yl)carbamimidoyl]oxymethyl]benzoate

N,N'-diisopropyl-O-(m-methoxycarbonylbenzyl)-isourea

(1-Ethenyl-5-methylpyrrol-2-yl)-(4-nitrophenyl)diazene

4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoic acid

(4-nitrophenyl)methyl N-(N'-propylcarbamimidoyl)carbamate

1-Butan-2-yloxysulfanyl-4-nitrobenzene

O-p-nitrosobenzyl-N,N'-diisopropylisourea

4,6-Dimethyl-2-[(4-nitrophenyl)methoxy]-1,4-dihydropyrimidine

hazard signal	Danger
hazard classes and categories	Acute Tox. 3 (97.44%)
precautionary statement codes	P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501
hazard statements	H301 (97.44%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (97.44%): Toxic in contact with skin [Danger Acute toxicity, dermal] H331 (97.44%): Toxic if inhaled [Danger Acute toxicity, inhalation]

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	(4-nitrophenyl)methyl N,N'-di(propan-2-yl)carbamimidate
canonical smiles	CC(C)NC(=NC(C)C)OCC1=CC=C(C=C1)[N+](=O)[O-]
inchi	InChI=1S/C14H21N3O3/c1-10(2)15-14(16-11(3)4)20-9-12-5-7-13(8-6-12)17(18)19/h5-8,10-11H,9H2,1-4H3,(H,15,16)
inchi key	FYDMCLCYYCIDMZ-UHFFFAOYSA-N
molecular formula	C14H21N3O3
synonyms	2978-11-2 O-(4-Nitrobenzyl)-N,N'-diisopropylisourea Carbamimidic acid, N,N'-bis(1-methylethyl)-, (4-nitrophenyl)methyl ester 4-nitrobenzyl n,n'-diisopropylcarbamimidate O-(P-NITROBENZYL)-N,N'-DIISOPROPYLUREA

Computed Properties

Molecular Weight:	279.33 g/mol
XLogP3:	2.9
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	6
Exact Mass:	279.15829154 g/mol
Monoisotopic Mass:	279.15829154 g/mol
Topological Polar Surface Area:	79.4 Å²
Heavy Atom Count:	20
Formal Charge:	0
Complexity:	329
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Carbamimidic acid, N,N'-bis(1-methylethyl)-, (4-nitrophenyl)methyl ester

O-p-nitrobenzyl-N,N-diisopropyl-isourea

(4-Nitrophenyl)methyl 2,2,2-trichloroethanimidate

Triethyl-[2-(4-nitrophenyl)-2-oxoethyl]azanium

(4-Nitrophenyl) 2,3-dibromopropanoate

Diisopropyl 4-nitrobenzylphosphonate

(4-nitrophenyl)methyl N,N'-dicyclohexylcarbamimidate

methyl 4-[[N,N'-di(propan-2-yl)carbamimidoyl]oxymethyl]benzoate

N,N'-diisopropyl-O-(m-methoxycarbonylbenzyl)-isourea

(1-Ethenyl-5-methylpyrrol-2-yl)-(4-nitrophenyl)diazene

4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoic acid

(4-nitrophenyl)methyl N-(N'-propylcarbamimidoyl)carbamate

1-Butan-2-yloxysulfanyl-4-nitrobenzene

O-p-nitrosobenzyl-N,N'-diisopropylisourea

4,6-Dimethyl-2-[(4-nitrophenyl)methoxy]-1,4-dihydropyrimidine

hazard signal	Danger
hazard classes and categories	Acute Tox. 3 (97.44%)
precautionary statement codes	P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501
hazard statements	H301 (97.44%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (97.44%): Toxic in contact with skin [Danger Acute toxicity, dermal] H331 (97.44%): Toxic if inhaled [Danger Acute toxicity, inhalation]

Product No: DT4701

N,N'-Diisopropyl-O-(4-nitrobenzyl)isourea [for HPLC Labeling], >95.0%

Product No: DT4701

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: DT4701

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?