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515-40-2 molecular structure
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(1-chloro-2-methylpropan-2-yl)benzene

ChemBase ID: 107290
Molecular Formular: C10H13Cl
Molecular Mass: 168.66322
Monoisotopic Mass: 168.0705781
SMILES and InChIs

SMILES:
CC(C)(CCl)c1ccccc1
Canonical SMILES:
ClCC(c1ccccc1)(C)C
InChI:
InChI=1S/C10H13Cl/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKey:
DNXXUUPUQXSUFH-UHFFFAOYSA-N

Cite this record

CBID:107290 http://www.chembase.cn/molecule-107290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-chloro-2-methylpropan-2-yl)benzene
IUPAC Traditional name
neophyl chloride
Synonyms
β-CHLORO-tert-BUTYLBENZENE
1-Chloro-2-methyl-2-phenylpropane
β-Chloro-tert-butylbenzene
Neophyl chloride
2-Chloromethyl-2-phenylpropane
(Chloro-tert-butyl)benzene
Neophyl chloride
氯代叔丁基苯
氯化新戊烷
1-氯-2-甲基-2-苯基丙烷
CAS Number
515-40-2
EC Number
208-197-7
MDL Number
MFCD00000940
Beilstein Number
2042085
PubChem SID
162093482
24854809
PubChem CID
68191
Chemspider ID
61498
Wikipedia Title
Neophyl_chloride

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5921228  LogD (pH = 7.4) 3.5921228 
Log P 3.5921228  Molar Refractivity 49.5496 cm3
Polarizability 19.436434 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
organic solvents expand Show data source
Apperance
colorless liquid expand Show data source
Boiling Point
223 °C expand Show data source
95-96 °C/10 mmHg(lit.) expand Show data source
Flash Point
204.8 °F expand Show data source
96 °C expand Show data source
Density
1.047 g/cm3 expand Show data source
1.047 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.524(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5C(CH3)2CH2Cl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05203241 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 246506 external link
Packaging
250 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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