Indole-3-propanol

HCID 77115CAS 3569-21-9

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Basic information

Standard SMILES: OCCCc1c[nH]c2ccccc12
InChIKey: LYPSVQXMCZIRGP-UHFFFAOYSA-N
Molecular formula: C11H13NO
Average molar mass: 175.23 g/mol
Monoisotopic mass: 175.09971404

Names & identifiers

Preferred name: Indole-3-propanol
IUPAC: 3-(1H-indol-3-yl)propan-1-ol
English name: 3-(1H-Indol-3-yl)-propan-1-ol
Molecular formula: C11H13NO
Molecular weight: 175.23

Names & synonyms

3569-21-91H-Indole-3-propanolIndole-3-propanolDTXSID20189200RefChem:1087366DTXCID10111691222-667-93-(1H-indol-3-yl)propan-1-ol3-IndolepropanolHomotryptophol3-(1H-Indol-3-yl)-propan-1-ol3-(3-Hydroxypropyl)indole

Show more names

1H-indole-3-proanol3-Indolepropanol>1H-Indol-3-propanolINDOLE-3-PROPANOL (IPr)1H-Indole-3-(1-propanol)

MFCD000134373-(3-indolyl)-1-propanol3-(3-Hydroxypropyl)-1H-indoleHolmotryptopholRARECHEM AH BS 0116EINECS 222-667-93-(3-Indolyl)propanol3-indol-3-ylpropan-1-ol

Database identifiers

CAS: 3569-21-9
PubChem CID: 77115
DTXSID: DTXSID20189200
ChEMBL: CHEMBL2229710
EC Number: 222-667-9
Nikkaji: J208.611E

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 36 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 0 °C · 0 °C
Boiling point: 200 °C · 200 °C / 2mmHg
Density: 1 · 1,13 g/cm3
refractive index: 20 · n20/D1.605
Flash point: 110 ℃ · >110℃
storage temp.: 2 · 2-8°C
form: clear liquid to slightly cloudy liquid
pka: 15.18 · 15.18±0.10(Predicted)
color: White to Yellow to Green
InChI: InChI=1S/C11H13NO/c13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12-13H,3-4,7H2
InChIKey: LYPSVQXMCZIRGP-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(CCCO)=C1
CAS DataBase Reference: 3569 · 3569-21-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317
Precautionary statements: 280 · P280
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 2933998090 · 2933998090
Storage Class: 10 · 10 - Combustible liquids