Home > Compound List > Compound details
101396-91-2 molecular structure
click picture or here to close

[(2S)-3-chloro-2-hydroxypropyl]trimethylazanium chloride

ChemBase ID: 140278
Molecular Formular: C6H15Cl2NO
Molecular Mass: 188.0954
Monoisotopic Mass: 187.05306947
SMILES and InChIs

SMILES:
C[N+](C)(C)C[C@@H](CCl)O.[Cl-]
Canonical SMILES:
ClC[C@H](C[N+](C)(C)C)O.[Cl-]
InChI:
InChI=1S/C6H15ClNO.ClH/c1-8(2,3)5-6(9)4-7;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1/t6-;/m1./s1
InChIKey:
CSPHGSFZFWKVDL-FYZOBXCZSA-M

Cite this record

CBID:140278 http://www.chembase.cn/molecule-140278.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S)-3-chloro-2-hydroxypropyl]trimethylazanium chloride
IUPAC Traditional name
[(2S)-3-chloro-2-hydroxypropyl]trimethylazanium chloride
Synonyms
(S)-(-)-(3-Chloro-2-hydroxypropyl)trimethylammonium chloride
(S)-(-)-(3-氯-2-羟丙基)三甲基氯化铵
CAS Number
101396-91-2
MDL Number
MFCD00074882
PubChem SID
24859774
162234522
PubChem CID
2793814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
329177 external link Add to cart Please log in.
Data Source Data ID
PubChem 2793814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.617629  H Acceptors
H Donor LogD (pH = 5.5) -3.9380116 
LogD (pH = 7.4) -3.9379623  Log P -3.9380124 
Molar Refractivity 51.2075 cm3 Polarizability 15.710142 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]25/D -29°, c = 1 in H2O expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37/39 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Linear Formula
ClCH2CH(OH)CH2N(CH3)3Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 329177 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle