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159954-33-3 molecular structure
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4-methylaniline; [(6-chloro-1H-indol-3-yl)oxy]phosphonic acid

ChemBase ID: 156774
Molecular Formular: C15H16ClN2O4P
Molecular Mass: 354.725301
Monoisotopic Mass: 354.05362131
SMILES and InChIs

SMILES:
Cc1ccc(cc1)N.c1cc2c(cc1Cl)[nH]cc2OP(=O)(O)O
Canonical SMILES:
Clc1ccc2c(c1)[nH]cc2OP(=O)(O)O.Cc1ccc(cc1)N
InChI:
InChI=1S/C8H7ClNO4P.C7H9N/c9-5-1-2-6-7(3-5)10-4-8(6)14-15(11,12)13;1-6-2-4-7(8)5-3-6/h1-4,10H,(H2,11,12,13);2-5H,8H2,1H3
InChIKey:
IUBOLLVEZYFKQN-UHFFFAOYSA-N

Cite this record

CBID:156774 http://www.chembase.cn/molecule-156774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylaniline; [(6-chloro-1H-indol-3-yl)oxy]phosphonic acid
IUPAC Traditional name
(6-chloro-1H-indol-3-yl)oxyphosphonic acid; P-toluidine
Synonyms
6-Chloro-3-indolyl phosphate p-toluidine salt
CAS Number
159954-33-3
MDL Number
MFCD00216690
PubChem SID
24854975
162250911
PubChem CID
192665

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
24908 external link Add to cart Please log in.
Data Source Data ID
PubChem 192665 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.73181  H Acceptors
H Donor LogD (pH = 5.5) -0.6670509 
LogD (pH = 7.4) -1.4277104  Log P 1.718622 
Molar Refractivity 54.8031 cm3 Polarizability 22.359068 Å3
Polar Surface Area 82.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C8H7ClNO4P · C7H9N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 24908 external link
Other Notes
Sales restrictions may apply

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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