CAS 100841-00-7 3-(4-Methoxy-phenoxy)-propylamine (HCID 3152109)

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Basic information

CAS: 100841-00-7
Standard SMILES: COc1ccc(OCCCN)cc1
InChIKey: NCGAPYLHHZMWPI-UHFFFAOYSA-N
Molecular formula: C10H15NO2
Average molar mass: 181.23 g/mol
Monoisotopic mass: 181.11027872

Names & identifiers

Preferred name: 3-(4-Methoxy-phenoxy)-propylamine
IUPAC: 3-(4-methoxyphenoxy)propan-1-amine
English name: 3-(4-methoxyphenoxy)propan-1-amine
Molecular formula: C10H15NO2
Molecular weight: 181.23

Names & synonyms

3-(4-Methoxy-phenoxy)-propylamineDTXSID60389984RefChem:1066873DTXCID30340845100841-00-73-(4-methoxyphenoxy)propan-1-amine3-(4-Methoxyphenoxy)propylamine1-Propanamine, 3-(4-methoxyphenoxy)-MFCD05053658Pemafibrate Impurity 23-(4-methoxyphenoxy)-1-PropanamineAKOS BBV-002747

Show more names

Roxatidine Impurity 553-(4-methoxyphenoxy)propan-1-amine ISO 9001：2015 REACH

SCHEMBL1010741NCGAPYLHHZMWPI-UHFFFAOYSA-NOTAVA-BB 1034764[3-(4-methoxyphenoxy)propyl]amineAEA84100UKRORGSYN-BB BBV-002747AC7558AKOS000123788

Database identifiers

CAS: 100841-00-7
PubChem CID: 3152109
DTXSID: DTXSID60389984
Nikkaji: J3.258.854I

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 122

Physicochemical properties

Melting point: 36 · 36-37 °C
Boiling point: 304.4 · 304.4±22.0 °C(Predicted)
Density: 1.04 · 1.040±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
pka: 9.45 · 9.45±0.10(Predicted)
InChI: InChI=1S/C10H15NO2/c1-12-9-3-5-10(6-4-9)13-8-2-7-11/h3-6H,2,7-8,11H2,1H3
InChIKey: NCGAPYLHHZMWPI-UHFFFAOYSA-N
SMILES: C(N)CCOC1=CC=C(OC)C=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H319
Precautionary statements: 305 · P305+P351+P338-P280
HazardClass: IRRITANT
HS Code: 2922190090 · 2922190090

Safety & regulation

Safety data

hs_code: 2922190090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H317-H319
Precautionary statements: P305+P351+P338-P280

Chemistry & industry

Applications

Uses3-(4-methoxyphenoxy)propan-1-amine is an integral part of organic synthesis and is used in the synthesis of a wide variety of drugs, including pharmaceuticals, pesticides and other chemicals.