CAS 3470-54-0 5-amino-2,3-dihydro-1H-inden-1-one (HCID 312890)

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Basic information

CAS: 3470-54-0
Standard SMILES: Nc1ccc2c(c1)CCC2=O
InChIKey: HODOSJNSRPXYBH-UHFFFAOYSA-N
Molecular formula: C9H9NO
Average molar mass: 147.17 g/mol
Monoisotopic mass: 147.06841391

Names & identifiers

Preferred name: 5-amino-2,3-dihydro-1H-inden-1-one
IUPAC: 5-amino-2,3-dihydroinden-1-one
English name: 5-Aminoindan-1-one
Molecular formula: C9H9NO
Molecular weight: 147.17

Names & synonyms

5-Amino-2,3-dihydro-1H-inden-1-oneRefChem:532075803-393-45-Aminoindan-1-one3470-54-05-Amino-1-indanone5-amino-2,3-dihydroinden-1-oneMFCD000994661H-Inden-1-one, 5-amino-2,3-dihydro-5-amino-indan-1-oneOprea1_381942DTXSID70310305

Show more names

5-am5-aminoindanoneIFLAB-BB F0400-00365-AMino-1-oxoindane5-Amino-1-indanone,95%5-Aminoindan-1-one, 95+%

NSC-225093PS-4445SDCCGMLS-0065416.P001AC-26502BP-10590SY047054EN300-83453F0400-0036

Database identifiers

CAS: 3470-54-0
PubChem CID: 312890
DTXSID: DTXSID70310305
ChEMBL: CHEMBL1568187
EC Number: 803-393-4

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 178

Physicochemical properties

Melting point: 184 °C · 184 °C
Boiling point: 344.5 · 344.5±31.0 °C(Predicted)
Density: 1.254 · 1.254±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 2.12 · 2.12±0.20(Predicted)
form: Solid
Appearance: Yellow to brown Solid
InChI: InChI=1S/C9H9NO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4,10H2
InChIKey: HODOSJNSRPXYBH-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(N)C=C2)CC1
CAS DataBase Reference: 3470 · 3470-54-0(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H331-H301-H412
Precautionary statements: 261 · P261-P280h-P304+P340-P311a-P405-P501a-P273-P301+P310

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.4%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2921199990
risk_code: 20/21/22-52/53-25-52
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn,Xi,T
hazard_note: Irritant
safety_code: 36/37-45
hazard_class: 6.1
Hazard statements: H302-H312-H331-H301-H412
Precautionary statements: P261-P280h-P304+P340-P311a-P405-P501a-P273-P301+P310