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108-90-7 molecular structure
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chlorobenzene

ChemBase ID: 92277
Molecular Formular: C6H5Cl
Molecular Mass: 112.5569
Monoisotopic Mass: 112.00797784
SMILES and InChIs

SMILES:
Clc1ccccc1
Canonical SMILES:
Clc1ccccc1
InChI:
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
InChIKey:
MVPPADPHJFYWMZ-UHFFFAOYSA-N

Cite this record

CBID:92277 http://www.chembase.cn/molecule-92277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
chlorobenzene
IUPAC Traditional name
chlorobenzene
Synonyms
Chlorobenzene, Spectrophotometric Grade
Chlorobenzene, HPLC Grade
Chlorobenzene, ACS
CP 27
IP Carrier T 40
MCB
NSC 8433
Tetrosin SP
Phenyl chloride
Chlorobenzene
monochlorobenzene
Benzene chloride
CHLOROBENZENE ACS REAGENT GRADE
CHLOROBENZENE, HPLC/SPECTRO GRADE
Chlorobenzene
氯苯, 光谱级
氯苯, HPLC级
氯苯, ACS
氯苯
CAS Number
108-90-7
EC Number
203-628-5
MDL Number
MFCD00000530
Beilstein Number
605632
Merck Index
142121
PubChem SID
24846542
24846208
24872017
24857162
24859206
24856384
162078975
24853992
24853995
PubChem CID
7964
CHEBI ID
28097
CHEMBL
16200
Chemspider ID
7676
KEGG ID
C06990
Unique Ingredient Identifier
K18102WN1G
Wikipedia Title
Chlorobenzene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5772905  LogD (pH = 7.4) 2.5772905 
Log P 2.5772905  Molar Refractivity 30.8628 cm3
Polarizability 12.187332 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)
Solubility
low in water expand Show data source
soluble in most organic solvents expand Show data source
Apperance
APHA: ≤30 expand Show data source
colorless liquid expand Show data source
Liquid expand Show data source
Melting Point
-45 °C expand Show data source
-45 °C(lit.) expand Show data source
-45°C expand Show data source
-45°C expand Show data source
Boiling Point
130 - 132 °C at 1013 hPa expand Show data source
131°C expand Show data source
132 °C(lit.) expand Show data source
132°C expand Show data source
132°C expand Show data source
Flash Point
27 °C expand Show data source
27°C expand Show data source
28°C(82°F) expand Show data source
29 °C expand Show data source
80.6 °F expand Show data source
ca. 27 °C (closed cup) expand Show data source
Auto Ignition Point
1178 °F expand Show data source
ca. 590 °C expand Show data source
Density
1.106 expand Show data source
1.106 g/cm3 at 20 °C expand Show data source
1.106 g/mL at 25 °C(lit.) expand Show data source
1.11 g/cm3, liquid expand Show data source
Refractive Index
1.5240 expand Show data source
n20/D 1.524(lit.) expand Show data source
n20/D 1.525 expand Show data source
Vapor Pressure
11.7 hPa at 20 °C expand Show data source
11.8 mmHg ( 25 °C) expand Show data source
Vapor Density
3.86 (vs air) expand Show data source
3.88 (air = 1) expand Show data source
Absorption Wavelength
λ: 288 nm Amax: 1.0 expand Show data source
λ: 290 nm Amax: 0.40 expand Show data source
λ: 300 nm Amax: 0.05 expand Show data source
λ: 325 nm Amax: 0.04 expand Show data source
λ: 360-400 nm Amax: 0.01 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Flammable/Harmful expand Show data source
RTECS
CZ0175000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1134 expand Show data source
UN1134 expand Show data source
MSDS Link
Download expand Show data source
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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
Australian Hazchem
2Y expand Show data source
Risk Statements
10-20-51/53 expand Show data source
R:10-20-51/53 expand Show data source
R10 R20 R51/53 expand Show data source
Safety Statements
24/25-61 expand Show data source
S:23-24/25-61 expand Show data source
S24/25 S61 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
130 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source