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60456-22-6 molecular structure
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(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane

ChemBase ID: 145439
Molecular Formular: C6H11ClO2
Molecular Mass: 150.60334
Monoisotopic Mass: 150.04475727
SMILES and InChIs

SMILES:
CC1(OC[C@H](O1)CCl)C
Canonical SMILES:
ClC[C@@H]1COC(O1)(C)C
InChI:
InChI=1S/C6H11ClO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKey:
BNPOTXLWPZOESZ-RXMQYKEDSA-N

Cite this record

CBID:145439 http://www.chembase.cn/molecule-145439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane
IUPAC Traditional name
(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane
Synonyms
(S)-(-)-4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane
(S)-(-)-3-Chloro-1,2-propanediol acetonide
(S)-(-)-4-Chloromethyl-2,2-dimethyl-1,3-dioxolane
(S)-4-(ChloroMethyl)-2,2-diMethyl-1,3-dioxolane
(S)-(-)-4-(氯甲基)-2,2-二甲基-1,3-二氧戊环
(S)-(-)-4-氯甲基-2,2-二甲基-1,3-二氧戊环
CAS Number
60456-22-6
MDL Number
MFCD00273365
Beilstein Number
7409638
PubChem SID
24869129
162239645
PubChem CID
6930483

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6930483 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2180024  LogD (pH = 7.4) 1.2180024 
Log P 1.2180024  Molar Refractivity 35.7741 cm3
Polarizability 14.329616 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
63 °C/37 mmHg(lit.) expand Show data source
63°C/37mm expand Show data source
Flash Point
123.8 °F expand Show data source
50°C(122°F) expand Show data source
51 °C expand Show data source
Density
1.103 expand Show data source
1.103 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4340 expand Show data source
n20/D 1.434(lit.) expand Show data source
Optical Rotation
[α]24/D -42.1°, neat expand Show data source
-42 (neat) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 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
III expand Show data source
Risk Statements
10-25-41 expand Show data source
10-38-41 expand Show data source
Safety Statements
16-26-36/39-45 expand Show data source
26-36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H301-H318 expand Show data source
H226-H315-H318 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P302+P352-P501A expand Show data source
P280-P301 + P310-P305 + P351 + P338 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 1993 3/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98%, ee 98% expand Show data source
Empirical Formula (Hill Notation)
C6H11ClO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 456144 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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