CAS 185619-66-3 tert-Butyl 3-ethynylphenylcarbamate (HCID 11275982)

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Basic information

CAS: 185619-66-3
Standard SMILES: C#Cc1cccc(NC(=O)OC(C)(C)C)c1
InChIKey: OVWBYRQRBCBWDM-UHFFFAOYSA-N
Molecular formula: C13H15NO2
Average molar mass: 217.26 g/mol
Monoisotopic mass: 217.11027872

Names & identifiers

Preferred name: tert-Butyl 3-ethynylphenylcarbamate
IUPAC: tert-butyl N-(3-ethynylphenyl)carbamate
English name: Carbamic acid, (3-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI)
Molecular formula: C13H15NO2
Molecular weight: 217.26

Names & synonyms

185619-66-3tert-butyl 3-ethynylphenylcarbamateDTXSID80460901RefChem:383387DTXCID70411720813-222-5tert-Butyl (3-ethynylphenyl)carbamateTert-butyl N-(3-ethynylphenyl)carbamateN-Boc-3-ethynylanilineCarbamic acid, (3-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI)MFCD14585306SCHEMBL835653

Show more names

tert-Butyl (3-ethynylphenyl)carbamate - [B56910]Carbamic acid, N-(3-ethynylphenyl)-, 1,1-dimethylethyl ester

3-(N-boc-amino)phenylacetyleneSCHEMBL30278664OVWBYRQRBCBWDM-UHFFFAOYSA-Nt-Butyl (3-ethynylphenyl)carbamatetert-Butyl(3-ethynylphenyl)carbamateAKOS014476601DS-6889BP-11672

Database identifiers

CAS: 185619-66-3
PubChem CID: 11275982
DTXSID: DTXSID80460901
EC Number: 813-222-5
Nikkaji: J1.942.002G

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 295

Physicochemical properties

storage temp.: 2 · 2-8°C
form: solid
color: Grey
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2924297099 · 2924297099

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.