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2401-24-3 molecular structure
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2-chloro-5-methoxyaniline

ChemBase ID: 89049
Molecular Formular: C7H8ClNO
Molecular Mass: 157.59752
Monoisotopic Mass: 157.02944156
SMILES and InChIs

SMILES:
Nc1c(ccc(c1)OC)Cl
Canonical SMILES:
COc1ccc(c(c1)N)Cl
InChI:
InChI=1S/C7H8ClNO/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
InChIKey:
GBOUQGUQUUPGLO-UHFFFAOYSA-N

Cite this record

CBID:89049 http://www.chembase.cn/molecule-89049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-methoxyaniline
IUPAC Traditional name
2-chloro-5-methoxyaniline
Synonyms
3-Amino-4-chloroanisole
6-Chloro-m-anisidine
2-Chloro-5-methoxyaniline
2-Chloro-5-methoxyaniline
2-氯-5-甲氧基苯胺
2-氯-5-甲氧基苯胺
CAS Number
2401-24-3
EC Number
219-277-6
MDL Number
MFCD00047830
Beilstein Number
2082193
PubChem SID
162075935
PubChem CID
75460

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5904186  LogD (pH = 7.4) 1.5906898 
Log P 1.5906932  Molar Refractivity 42.0264 cm3
Polarizability 15.8613405 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
206 - 207°C expand Show data source
23-27 °C expand Show data source
27°C expand Show data source
27°C expand Show data source
Boiling Point
135-137°C/12mm expand Show data source
135-137°C/12mm expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.261 g/mL at 25 °C expand Show data source
Refractive Index
1.5865 expand Show data source
n20/D 1.588 expand Show data source
Hydrophobicity(logP)
1.835 expand Show data source
Storage Warning
Toxic/Irritant/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2233 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
24/25-33-36/38 expand Show data source
Safety Statements
26-28-36/37-45 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H373 expand Show data source
H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P260-P301+P310-P305+P351+P338-P361-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C7H8ClNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 736392 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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