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873-49-4 molecular structure
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cyclopropylbenzene

ChemBase ID: 82242
Molecular Formular: C9H10
Molecular Mass: 118.1757
Monoisotopic Mass: 118.07825032
SMILES and InChIs

SMILES:
C1C(C1)c1ccccc1
Canonical SMILES:
C1CC1c1ccccc1
InChI:
InChI=1S/C9H10/c1-2-4-8(5-3-1)9-6-7-9/h1-5,9H,6-7H2
InChIKey:
VFSFCYAQBIPUSL-UHFFFAOYSA-N

Cite this record

CBID:82242 http://www.chembase.cn/molecule-82242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclopropylbenzene
IUPAC Traditional name
cyclopropylbenzene
Synonyms
1-cyclopropylbenzene
Phenylcyclopropane
Cyclopropylbenzene
苯基环丙烷
环丙基苯
CAS Number
873-49-4
EC Number
212-839-1
MDL Number
MFCD00001275
PubChem SID
24849715
162069361
PubChem CID
70112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.754529  LogD (pH = 7.4) 2.754529 
Log P 2.754529  Molar Refractivity 38.4466 cm3
Polarizability 15.105454 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)
Boiling Point
173.6 °C/753 mmHg(lit.) expand Show data source
Flash Point
111.2 °F expand Show data source
44 °C expand Show data source
Density
0.94 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.533(lit.) expand Show data source
UN Number
3295 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
16 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 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 3295 3/PG 3 expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H5C3H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 158011 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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