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19692-45-6 molecular structure
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1-tert-butyl-4-(chloromethyl)benzene

ChemBase ID: 89457
Molecular Formular: C11H15Cl
Molecular Mass: 182.6898
Monoisotopic Mass: 182.08622816
SMILES and InChIs

SMILES:
ClCc1ccc(cc1)C(C)(C)C
Canonical SMILES:
ClCc1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C11H15Cl/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3
InChIKey:
WAXIFMGAKWIFDQ-UHFFFAOYSA-N

Cite this record

CBID:89457 http://www.chembase.cn/molecule-89457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl-4-(chloromethyl)benzene
IUPAC Traditional name
1-tert-butyl-4-(chloromethyl)benzene
Synonyms
1-(tert-Butyl)-4-(chloromethyl)benzene
4-(tert-Butyl)benzyl chloride
1-tert-butyl-4-(chloromethyl)benzene
1-(tert-butyl)-4-(chloromethyl)benzene
1-Chloromethyl-4-tert-butylbenzene
4-(tert-Butyl)-α-chlorotoluene
4-tert-Butylbenzyl chloride
1-氯甲基-4-叔丁基苯
4-叔丁基-α-氯甲苯
4-叔丁基苄氯
CAS Number
19692-45-6
EC Number
243-228-8
MDL Number
MFCD00000918
Beilstein Number
471673
PubChem SID
162076337
24851492
PubChem CID
88198

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.105544  LogD (pH = 7.4) 4.105544 
Log P 4.105544  Molar Refractivity 54.5908 cm3
Polarizability 21.278833 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)
Melting Point
16 - 18°C expand Show data source
Boiling Point
101-104°C/7mm expand Show data source
101-104°C/7mm expand Show data source
101-105 °C/7 mmHg(lit.) expand Show data source
Flash Point
201.2 °F expand Show data source
94 °C expand Show data source
94°C (202°F) expand Show data source
Density
0.945 expand Show data source
0.945 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.522 expand Show data source
1.5220 expand Show data source
n20/D 1.521(lit.) expand Show data source
Hydrophobicity(logP)
4.53 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN1760 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
34-36/37 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26-27-28-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H314-H335 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
(CH3)3CC6H4CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 191531 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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