1,6-Diaminopyrene
Basic information
- CAS
14923-84-3- Standard SMILES
Nc1ccc2ccc3c(N)ccc4ccc1c2c43- InChIKey
OWJJRQSAIMYXQJ-UHFFFAOYSA-N- Molecular formula
- C16H12N2
- Average molar mass
- 232.28 g/mol
- Monoisotopic mass
- 232.10004839
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1,6-Diaminopyrene
- IUPAC
- pyrene-1,6-diamine
- English name
- 1,6-Diaminopyrene
- Molecular formula
- C16H12N2
- Molecular weight
- 232.28
Names & synonyms
1,6-Diaminopyrene14923-84-3DTXSID10164203RefChem:73581DTXCID4086694678-133-4pyrene-1,6-diamine1,6-PyrenediamineMFCD001425683,8-DiaminopyrenBRN 28081034-13-00-00479 (Beilstein Handbook Reference)
Show more names
Dyaminopyrene1,6-Diaminopyrene>4-13-00-00479 (Beilstein Handbook Reference)
AKOS015854989SB77196AS-56875D2160T70315YSZC2830FT-0606995SCHEMBL866016
Database identifiers
- CAS
14923-84-3- PubChem CID
- 146178
- DTXSID
DTXSID10164203- EC Number
- 678-133-4
- Nikkaji
- J66.504E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 297
Experimental & physicochemical properties
SpringerMaterials PropertiesDiffusion
Physicochemical properties
- Melting point
- 230 °C · 230 °C
- Boiling point
- 509.6 · 509.6±30.0 °C(Predicted)
- Density
- 1.394 · 1.394±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly, Heated), Methanol (Slightly)
- form
- Solid
- pka
- 4.82 · 4.82±0.30(Predicted)
- color
- Yellow to Dark Green
- InChI
- InChI=1S/C16H12N2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H,17-18H2
- InChIKey
- OWJJRQSAIMYXQJ-UHFFFAOYSA-N
- SMILES
- C1(N)=C2C3=C4C(C=C2)=CC=C(N)C4=CC=C3C=C1
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- rtecs
- UR2451000
- hs_code
- 2921.59.8090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Chemistry & industry
Applications
Uses1,6-Pyrenediamine is an intermediate in the synthesis of 1,8-Dinitropyrene (D480270), one of the major mutagens found in contaminated sediments. 1,8-Dinitropyrene is a potential human carcinogen. 1,6-Pyrenediamine may be a possible carcinogen and mutagen.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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