Home > Compound List > Compound details
95-79-4 molecular structure
click picture or here to close

5-chloro-2-methylaniline

ChemBase ID: 138300
Molecular Formular: C7H8ClN
Molecular Mass: 141.59812
Monoisotopic Mass: 141.03452694
SMILES and InChIs

SMILES:
Cc1ccc(cc1N)Cl
Canonical SMILES:
Clc1ccc(c(c1)N)C
InChI:
InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3
InChIKey:
WRZOMWDJOLIVQP-UHFFFAOYSA-N

Cite this record

CBID:138300 http://www.chembase.cn/molecule-138300.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-methylaniline
IUPAC Traditional name
5-chloro-O-toluidine
Synonyms
2-Methyl-5-Chloroaniline
5-Chloro-2-methylaniline
2-Amino-4-chlorotoluene
5-Chloro-o-toluidine
5-Chloro-2-methylaniline
5-氯邻甲苯胺
5-氯-2-甲基苯胺
2-氨基-4-氯甲苯
CAS Number
95-79-4
EC Number
202-452-6
MDL Number
MFCD00007779
Beilstein Number
878504
PubChem SID
24855079
162232556
24892755
PubChem CID
7260

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2587419  LogD (pH = 7.4) 2.2617474 
Log P 2.261786  Molar Refractivity 40.6044 cm3
Polarizability 15.090118 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
20-22 °C(lit.) expand Show data source
21-24°C expand Show data source
Boiling Point
236-238°C expand Show data source
237 °C(lit.) expand Show data source
Flash Point
160 °C expand Show data source
160°C(320°F) expand Show data source
320 °F expand Show data source
Density
1.177 g/mL at 20 °C(lit.) expand Show data source
1.180 expand Show data source
Refractive Index
1.5840 expand Show data source
n20/D 1.58 expand Show data source
n20/D 1.584(lit.) expand Show data source
RTECS
XU5075000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3429 expand Show data source
UN2239 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-36/37/38 expand Show data source
45-22-36-52/53 expand Show data source
Safety Statements
26 expand Show data source
53-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H350-H302-H319-H402-H412 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P281-P305+P351+P338-P301+P312-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3429 6.1/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClC6H3(CH3)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C51202 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle