CAS 4657-93-6 5-Aminoacenaphthene (HCID 62547)

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Basic information

CAS: 4657-93-6
Standard SMILES: Nc1ccc2c3c(cccc13)CC2
InChIKey: JEUAWMJVEYFVNJ-UHFFFAOYSA-N
Molecular formula: C12H11N
Average molar mass: 169.22 g/mol
Monoisotopic mass: 169.08914936

Names & identifiers

Preferred name: 5-Aminoacenaphthene
IUPAC: 1,2-dihydroacenaphthylen-5-amine
English name: 1,2-Dihydroacenaphthylen-5-amine
Molecular formula: C12H11N
Molecular weight: 169.22

Names & synonyms

4657-93-65-Aminoacenaphthene5-Acenaphthenamine5-Acenaphtheneamine1,2-Dihydro-5-acenaphthylenamine5-Acenaphthylenamine, 1,2-dihydro-UNII-9G19YX7I9SNSC 137427BRN 20940799G19YX7I9SNSC-137427AMINOACENAPHTHENE, 5-

Show more names

AKOS BB-8643ASISCHEM B52712ART-CHEM-BB B025616Acenaphthen-5-amineACENAPHTHEN-5-YLAMINE1,2-Dihydroacenaphthylen-5-amine

DTXSID601968775-AMINOACENAPHTHENE [IARC]3-12-00-03212 (Beilstein Handbook Reference)5-AMINOACENAPHTHENE (IARC)RefChem:101983DTXCID001193685-Acenaphthylenamine, 1,2-dihydro-(9CI)JEUAWMJVEYFVNJ-UHFFFAOYSA-N

Database identifiers

CAS: 4657-93-6
PubChem CID: 62547
DTXSID: DTXSID60196877
ChEMBL: CHEMBL1557111
ChEBI: CHEBI:82381
UNII: 9G19YX7I9S
Nikkaji: J21.016A

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 201

Experimental & physicochemical properties

Kovats Retention Index310.43

Physicochemical properties

Melting point: 107.85 °C · 107.85°C
Boiling point: 288.52 °C · 288.52°C (rough estimate)
Density: 1.0788 · 1.0788 (rough estimate)
refractive index: 1.6125 · 1.6125 (estimate)
storage temp.: Hygroscopic, Refrigerator, under inert atmosphere
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 4.74 · 4.74±0.20(Predicted)
color: Colorless needles
Stability: Hygroscopic
EWG's Food Scores: 1 · 1
FDA UNII: 9 G19YX7I9S · 9G19YX7I9S
IARC: 3 · 3 (Vol. 16, Sup 7) 1987

Safety & regulation

Toxicology

Carcinogen Classification · 5 items

5-Aminoacenaphthene

Group 3: Not classifiable as to its carcinogenicity to humans

Volume 16: (1978) Some Aromatic Amines and Related Nitro Compounds – Hair Dyes, Colouring Agents and Miscellaneous Industrial Chemicals；Volume Sup 7: Overall Evaluations of Carcinogenicity: An Updating of IARC Monographs Volumes 1 to 42, 1987; 440 pages; ISBN 92-832-1411-0 (out of print)

1987