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623-12-1 molecular structure
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1-chloro-4-methoxybenzene

ChemBase ID: 88907
Molecular Formular: C7H7ClO
Molecular Mass: 142.58288
Monoisotopic Mass: 142.01854252
SMILES and InChIs

SMILES:
O(c1ccc(cc1)Cl)C
Canonical SMILES:
COc1ccc(cc1)Cl
InChI:
InChI=1S/C7H7ClO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKey:
YRGAYAGBVIXNAQ-UHFFFAOYSA-N

Cite this record

CBID:88907 http://www.chembase.cn/molecule-88907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-methoxybenzene
IUPAC Traditional name
4-chloroanisole
Synonyms
4-Methoxychlorobenzene
4-Chloroanisole
4-Chloroanisole
1-Chloro-4-methoxybenzene
4-氯苯甲醚
CAS Number
623-12-1
EC Number
210-772-2
MDL Number
MFCD00000616
Beilstein Number
1858901
PubChem SID
24849788
24854037
162075804
PubChem CID
12167

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4196193  LogD (pH = 7.4) 2.4196193 
Log P 2.4196193  Molar Refractivity 37.326 cm3
Polarizability 14.704364 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-18 °C(lit.) expand Show data source
-18°C expand Show data source
Boiling Point
198-200°C expand Show data source
198-202 °C(lit.) expand Show data source
Flash Point
165.2 °F expand Show data source
74 °C expand Show data source
78°C(172°F) expand Show data source
Density
1.164 g/mL at 25 °C(lit.) expand Show data source
1.170 expand Show data source
Refractive Index
1.5350 expand Show data source
n20/D 1.535 expand Show data source
n20/D 1.535(lit.) 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
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
95+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClC6H4OCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 159069 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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