N-(tert-Butoxycarbonyl)-1,2-phenylenediamine
Basic information
- CAS
146651-75-4- 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 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 2921490090
- risk_code
- 22-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H317
- Hazard Classifications
- Acute Tox. 4 OralSkin Sens. 1
- Precautionary statements
- P280
Chemistry & industry
Applications
UsesProtected 1,2-Phenyldiamine, an intermediate in the synthesis of histone deacetylase agents and antitumor agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
95 records
Compound notes
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