CAS 16066-84-5 tert-Butyl methylcarbamate (HCID 527635)

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Basic information

CAS: 16066-84-5
Standard SMILES: CNC(=O)OC(C)(C)C
InChIKey: JHLVEBNWCCKSGY-UHFFFAOYSA-N
Molecular formula: C6H13NO2
Average molar mass: 131.17 g/mol
Monoisotopic mass: 131.09462866

Names & identifiers

Preferred name: tert-Butyl methylcarbamate
IUPAC: tert-butyl N-methylcarbamate
English name: TERT-BUTYL-N-METHYLCARBAMATE
Molecular formula: C6H13NO2
Molecular weight: 131.17

Names & synonyms

tert-Butyl methylcarbamate16066-84-5carbamic acid, methyl-, 1,1-dimethylethyl esterCarbamic acid, N-methyl, t-butyl esterDTXSID50335859Carbamic acid, methyl, tert-butyl esterCARBAMIC ACID,N-METHYL,TERT.BUTYL ESTERRefChem:188208DTXCID00286948InChI=1/C6H13NO2/c1-6(2,3)9-5(8)7-4/h1-4H3,(H,7,8JHLVEBNWCCKSGY-UHFFFAOYSA-Ntert-butyl N-methylcarbamate

Show more names

TERT-BUTYL-N-METHYLCARBert-ButylmethylcarbamateMethylamine, N-BOC protected(tert-Butoxycarbonyl)methylamineN-(tert-Butoxycarbonyl)methylamine1,1-Dimethylethyl N-methylcarbamate

tert-Butyl-N-methylcarbamateMethyl-carbamic acid tert-butyl esterMFCD08899404Carbamic acid, N-methyl-, 1,1-dimethylethyl ester(tert-Butoxycarbonyl)methylamine; Methylcarbamic Acid tert-butyl Ester;N-(tert-Butoxycarbonyl)methylamine; N-Methylcarbamic Acid tert-Butyl Ester;N-Boc-methanaminemethylcarbamic acid tert-butyl ester

Database identifiers

CAS: 16066-84-5
PubChem CID: 527635
DTXSID: DTXSID50335859
EC Number: 813-058-4
Nikkaji: J944.088G

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 104

Experimental & physicochemical properties

Kovats Retention Index · 2 items

935

1392

Physicochemical properties

Boiling point: 176.6 · 176.6±8.0 °C(Predicted)
Density: 0.937 · 0.937±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DCM, Methanol
form: Oil
pka: 13.04 · 13.04±0.46(Predicted)
color: Clear
InChI: InChI=1S/C6H13NO2/c1-6(2,3)9-5(8)7-4/h1-4H3,(H,7,8)
InChIKey: JHLVEBNWCCKSGY-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 4 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 CategoriesAcute Tox. 3 (25%)；Acute Tox. 4 (50%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (75%)；Eye Irrit. 2A (75%)；Acute Tox. 4 (50%)；STOT SE 3 (75%)

Safety data

wgk: 3
hs_code: 2924297099
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 45
Storage Class

Chemistry & industry

Applications

Usestert-Butyl Methylcarbamate is an substituent in the synthetic preparation of PF-06463922, a macrocyclic inhibitor of Anaplastic Lymphoma Kinase (ALK) and c-ros Oncogene 1 (ROS1).