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Product No: AR1174

1-isocyanato-2,2-dimethylpropane, 95%

Name: 1-isocyanato-2,2-dimethylpropane
Brand: Chempure

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CAS Number

15592-29-7

Molecular Weight

113.15

Formula

C6H11NO

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About this item

IUPAC name	1-isocyanato-2,2-dimethylpropane
canonical smiles	CC(C)(C)CN=C=O
inchi	InChI=1S/C6H11NO/c1-6(2,3)4-7-5-8/h4H2,1-3H3
inchi key	USXSCBCCYNVIPN-UHFFFAOYSA-N
molecular formula	C6H11NO
synonyms	1-isocyanato-2,2-dimethylpropane 15592-29-7 2,2-Dimethylpropyl isocyanate Propane, 1-isocyanato-2,2-dimethyl- neopentylisocyanate

Computed Properties

Molecular Weight:	113.16 g/mol
XLogP3:	2.7
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	2
Exact Mass:	113.084063974 g/mol
Monoisotopic Mass:	113.084063974 g/mol
Topological Polar Surface Area:	29.4 Å²
Heavy Atom Count:	8
Formal Charge:	0
Complexity:	106
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

hazard signal	Danger
hazard classes and categories	Flam. Liq. 3 (100%) Acute Tox. 4 (100%) Skin Irrit. 2 (100%) Skin Sens. 1 (100%) Eye Dam. 1 (100%) Resp. Sens. 1 (100%) STOT SE 3 (100%)
precautionary statement codes	P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501
hazard statements	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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About this item

Documentation

Certificate of Analysis

Lot Number

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CAS #

*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	1-isocyanato-2,2-dimethylpropane
canonical smiles	CC(C)(C)CN=C=O
inchi	InChI=1S/C6H11NO/c1-6(2,3)4-7-5-8/h4H2,1-3H3
inchi key	USXSCBCCYNVIPN-UHFFFAOYSA-N
molecular formula	C6H11NO
synonyms	1-isocyanato-2,2-dimethylpropane 15592-29-7 2,2-Dimethylpropyl isocyanate Propane, 1-isocyanato-2,2-dimethyl- neopentylisocyanate

Computed Properties

Molecular Weight:	113.16 g/mol
XLogP3:	2.7
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	2
Exact Mass:	113.084063974 g/mol
Monoisotopic Mass:	113.084063974 g/mol
Topological Polar Surface Area:	29.4 Å²
Heavy Atom Count:	8
Formal Charge:	0
Complexity:	106
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

hazard signal	Danger
hazard classes and categories	Flam. Liq. 3 (100%) Acute Tox. 4 (100%) Skin Irrit. 2 (100%) Skin Sens. 1 (100%) Eye Dam. 1 (100%) Resp. Sens. 1 (100%) STOT SE 3 (100%)
precautionary statement codes	P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501
hazard statements	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: AR1174

1-isocyanato-2,2-dimethylpropane, 95%

Product No: AR1174

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AR1174

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?