N-(tert-Butoxycarbonyl)-1,2-phenylenediamine

HCID 676311CAS 146651-75-4

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Basic information

Standard SMILES: CC(C)(C)OC(=O)Nc1ccccc1N
InChIKey: KCZFBLNQOSFGSH-UHFFFAOYSA-N
Molecular formula: C11H16N2O2
Average molar mass: 208.26 g/mol
Monoisotopic mass: 208.12117775

Names & identifiers

Preferred name: N-(tert-Butoxycarbonyl)-1,2-phenylenediamine
IUPAC: tert-butyl N-(2-aminophenyl)carbamate
English name: (2-Amino-phenyl)-carbamic acid tert-butyl ester
Molecular formula: C11H16N2O2
Molecular weight: 208.26

Names & synonyms

N-(tert-Butoxycarbonyl)-1,2-phenylenediamineRefChem:828672625-192-9146651-75-4Tert-butyl (2-aminophenyl)carbamatetert-butyl N-(2-aminophenyl)carbamateN-Boc-1,2-phenylenediaminetert-butyl 2-aminophenylcarbamateN-Boc-1,2-phenyldiamine(2-Amino-phenyl)-carbamic Acid Tert-butyl EsterMFCD02169707(2-aminophenyl)carbamic acid tert-butyl ester

Show more names

TIMTEC-BB SBB0004752-(Boc-amino)anilineN-BOC-1,2-DIAMINOBENZENEN-B0C-1,2-PHENYLENEDIAMINE2-(tert-Butoxycarbonylamino)anilineN-tert-Butoxycarbonyl-o-phenylenediaMine

Monoboc phenylene diaminetert-butyl(2-aminophenyl)carbamateCl-1149CS-M2229AKOS000169541SB774312-Aminophenylcarbamic acid t-butyl ester2-Aminophenyl carbamic acid t-butyl ester

Database identifiers

CAS: 146651-75-4
PubChem CID: 676311
DTXSID: DTXSID60350275
EC Number: 625-192-9
Nikkaji: J853.089K

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 64.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 223

Physicochemical properties

Melting point: 109 · 109-114 °C
Boiling point: 280.6 · 280.6±23.0 °C(Predicted)
Density: 1.152 · 1.152±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 13.47 · 13.47±0.70(Predicted)
color: Light Yellow
InChI: InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h4-7H,12H2,1-3H3,(H,13,14)
InChIKey: KCZFBLNQOSFGSH-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC1=CC=CC=C1N
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317
Precautionary statements: 280 · P280
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-43
Safety Statements: 36 · 36/37
WGK Germany: 3 · 3
HS Code: 2921490090 · 2921490090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralSkin · Acute Tox. 4 OralSkin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.