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628-92-2 molecular structure
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cycloheptene

ChemBase ID: 107571
Molecular Formular: C7H12
Molecular Mass: 96.17018
Monoisotopic Mass: 96.09390038
SMILES and InChIs

SMILES:
C1CCC=CCC1
Canonical SMILES:
C1CCC=CCC1
InChI:
InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2
InChIKey:
ZXIJMRYMVAMXQP-UHFFFAOYSA-N

Cite this record

CBID:107571 http://www.chembase.cn/molecule-107571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cycloheptene
IUPAC Traditional name
cycloheptene
Synonyms
cis-Cycloheptene
Cycloheptene
Cycloheptene
CYCLOHEPTENE, PURE
环庚烯
CAS Number
628-92-2
EC Number
211-060-4
MDL Number
MFCD00004156
Beilstein Number
1900884
PubChem SID
24848512
162095097
PubChem CID
12363
Chemspider ID
11857
Wikipedia Title
Cycloheptene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.750059  LogD (pH = 7.4) 2.750059 
Log P 2.750059  Molar Refractivity 33.3236 cm3
Polarizability 12.70021 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
112-114.7 °C expand Show data source
112-114.7 °C(lit.) expand Show data source
112-115°C expand Show data source
Flash Point
19.4 °F expand Show data source
-7 °C expand Show data source
-7°C(19°F) expand Show data source
Density
0.824 g/cm3 expand Show data source
0.824 g/mL at 25 °C(lit.) expand Show data source
0.833 expand Show data source
Refractive Index
1.458 expand Show data source
n20/D 1.458(lit.) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2242 expand Show data source
UN2242 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11 expand Show data source
R:10-36/37/38 expand Show data source
Safety Statements
16-29-33 expand Show data source
33 expand Show data source
S:16-20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P241-P280-P303+P361+P353-P403+P235-P501A 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 2242 3/PG 2 expand Show data source
Purity
96%, stab. with 0.1% BHT expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H12 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204214 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 141720 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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