Basic information
- CAS
117401-33-9- Standard SMILES
Nc1ccc(Oc2ccc3c(c2)OCO3)cc1- InChIKey
QPOCERUJLCNHEI-UHFFFAOYSA-N- Molecular formula
- C13H11NO3
- Average molar mass
- 229.23 g/mol
- Monoisotopic mass
- 229.07389321
Names & identifiers
- Preferred name
- 4-(Benzo[1,3]dioxol-5-yloxy)-phenylamine
- IUPAC
- 4-(1,3-benzodioxol-5-yloxy)aniline
- English name
- TIMTEC-BB SBB011590
- Molecular formula
- C13H11NO3
- Molecular weight
- 229.23
Names & synonyms
117401-33-94-(Benzo[1,3]dioxol-5-yloxy)-phenylamine4-(Benzo[d][1,3]dioxol-5-yloxy)aniline4-(1,3-benzodioxol-5-yloxy)aniline[4-(1,3-benzodioxol-5-yloxy)phenyl]amineTIMTEC-BB SBB0115904-(2H-1,3-benzodioxol-5-yloxy)anilineMFCD026633324-(2H-benzo[3,4-d]1,3-dioxolen-5-yloxy)phenylamine4-(1,3-benzodioxol-5-yloxy)phenylamineMLS000719179SCHEMBL7294658
Show more names
4-(1,3-Benzodioxol-5-yloxy)benzenamineBenzenamine, 4-(1,3-benzodioxol-5-yloxy)-
CHEMBL1382750QPOCERUJLCNHEI-UHFFFAOYSA-NDTXSID501327888HMS1701O11HMS2712F22ALBB-025654SBB011590STK117999
Database identifiers
- CAS
117401-33-9- PubChem CID
- 3958262
- DTXSID
DTXSID501327888- ChEMBL
CHEMBL1382750
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 53.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 253
Experimental & physicochemical properties
Solubility27.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 379.7 · 379.7±42.0 °C(Predicted)
- Density
- 1.321 · 1.321±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 4.9 · 4.90±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 303 · H303-H320
- Precautionary statements
- 312 · P312-P264-P305+P351+P338-P337+P313
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H303-H320
- Precautionary statements
- P312-P264-P305+P351+P338-P337+P313
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers6 total
山东普创医药科技有限公司18953403321 · [email protected]
台州南峰药物研究所[email protected] 13127117265 · [email protected]
上海裕兰生物科技有限公司021-57171705 13817537615 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
上海雪荣化学科技有限公司18201727566 · [email protected]
Related reactions
1 records
Compound notes
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