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106-43-4 molecular structure
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1-chloro-4-methylbenzene

ChemBase ID: 87931
Molecular Formular: C7H7Cl
Molecular Mass: 126.58348
Monoisotopic Mass: 126.0236279
SMILES and InChIs

SMILES:
Clc1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)Cl
InChI:
InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChIKey:
NPDACUSDTOMAMK-UHFFFAOYSA-N

Cite this record

CBID:87931 http://www.chembase.cn/molecule-87931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-methylbenzene
IUPAC Traditional name
P-chlorotoluene
Synonyms
4-Chlorotoluene
4-Chlorotoluene
4-氯甲苯
CAS Number
106-43-4
EC Number
203-397-0
MDL Number
MFCD00000631
Beilstein Number
1903635
Merck Index
142171
PubChem SID
162074971
24871434
24847050
24856077
24862374
PubChem CID
7810

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0907118  LogD (pH = 7.4) 3.0907118 
Log P 3.0907118  Molar Refractivity 35.904 cm3
Polarizability 13.949411 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
07-Sep°C expand Show data source
6-8 °C(lit.) expand Show data source
7-9°C expand Show data source
Boiling Point
161-163°C expand Show data source
161-163°C expand Show data source
162 °C(lit.) expand Show data source
Flash Point
127.4 °F expand Show data source
49°C expand Show data source
51°C(124°F) expand Show data source
53 °C expand Show data source
Density
1.069 expand Show data source
1.07 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5200 expand Show data source
n20/D 1.52(lit.) expand Show data source
n20/D 1.521 expand Show data source
Vapor Pressure
10 mmHg ( 45 °C) expand Show data source
Vapor Density
4.38 (vs air) expand Show data source
Storage Warning
Harmful expand Show data source
RTECS
XS9010000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2238 expand Show data source
UN2238 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-20-51/53 expand Show data source
20-51/53 expand Show data source
Safety Statements
24/25-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H332-H303-H401-H411 expand Show data source
H332-H411 expand Show data source
GHS Precautionary statements
P210-P241-P261-P303+P361+P353-P403+P235-P501A expand Show data source
P273 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2238 3/PG 3 expand Show data source
Purity
≥99.0% (GC) expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
purum expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Impurities
≤2% 2-chlorotoluene expand Show data source
Linear Formula
CH3C6H4Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 111929 external link
Packaging
100, 500 g in glass bottle
Sigma Aldrich - 36697 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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