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96-18-4 molecular structure
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96-18-4 molecular structure
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1,2,3-trichloropropane

ChemBase ID: 111422
Molecular Formular: C3H5Cl3
Molecular Mass: 147.4308
Monoisotopic Mass: 145.9456832
SMILES and InChIs

SMILES:
 ClCC(Cl)CCl
Canonical SMILES:
 ClCC(CCl)Cl
InChI:
 InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2
InChIKey:
 CFXQEHVMCRXUSD-UHFFFAOYSA-N

Cite this record

CBID:111422 http://www.chembase.cn/molecule-111422.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3-trichloropropane
IUPAC Systematic name
Trichloropropane
IUPAC Traditional name
1,2,3-trichloropropane
Synonyms
1,2,3-TRICHLOROPROPANE
1,2,3-Trichloropropane
TCP
Allyl trichloride
Glycerol trichlorohydrin
Trichlorohydrin
三氯丙烷
1,2,3-三氯丙烷
CAS Number
96-18-4
EC Number
202-486-1
MDL Number
MFCD00000946
Beilstein Number
1732068
PubChem SID
162096645
24871430
24846961
24869995
PubChem CID
7285
CHEMBL
346933
Chemspider ID
7013
KEGG ID
C14400
Wikipedia Title
1,2,3-Trichloropropane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 110124 external link Add to cart 91380 external link Add to cart 31711 external link Add to cart 47794 external link Add to cart
MP Biomedicals 05219119 external link Add to cart
Alfa Aesar L04312 external link Add to cart
InterBioScreen BB_SC-0499 external link Add to cart
Wikipedia 1,2,3-Trichloropropane external link
PubChem 7285 external link
Data Source Data ID Price
Sigma Aldrich
110124 external link Add to cart Please log in.
91380 external link Add to cart Please log in.
31711 external link Add to cart Please log in.
47794 external link Add to cart Please log in.
MP Biomedicals
05219119 external link Add to cart Please log in.
Alfa Aesar
L04312 external link Add to cart Please log in.
InterBioScreen
BB_SC-0499 external link Add to cart Please log in.
Data Source Data ID
Wikipedia 1,2,3-Trichloropropane external link
PubChem 7285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 2.2247615  LogD (pH = 7.4) 2.2247615 
Log P 2.2247615  Molar Refractivity 29.6691 cm3
Polarizability 11.912503 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 2  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
colorless or straw yellow transparent liquid expand Show data source
Melting Point
-14 °C(lit.) expand Show data source
-14°C expand Show data source
-14°C expand Show data source
-15°C expand Show data source
Boiling Point
155°C expand Show data source
156 °C(lit.) expand Show data source
156.85°C expand Show data source
156-158°C expand Show data source
Flash Point
165.2 °F expand Show data source
74 °C expand Show data source
74°C(165°F) expand Show data source
Density
1.385 expand Show data source
1.387 g/mL at 25 °C(lit.) expand Show data source
1.3889 g/ml expand Show data source
1.38g mol-1 expand Show data source
Refractive Index
1.4822 expand Show data source
n20/D 1.483 expand Show data source
n20/D 1.484(lit.) expand Show data source
Vapor Pressure
3.1 expand Show data source
Partition Coefficient
2.27 expand Show data source
Henry Constant
4.087 x 10-4 expand Show data source
RTECS
TZ9275000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2810 expand Show data source
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
45-60-20/21/22 expand Show data source
R:20/21/22 expand Show data source
Safety Statements
53-45 expand Show data source
R expand Show data source
S:37/39 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H332-H350-H360F expand Show data source
H311-H331-H302-H350-H360-H227 expand Show data source
GHS Precautionary statements
P201-P280-P308 + P313 expand Show data source
P201-P308+P313 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 2810 6.1/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
CH2ClCHClCH2Cl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05219119 external link
MP Biomedicals Rare Chemical collection
Wikipedia.org - 1,2,3-Trichloropropane external link
Sigma Aldrich - 110124 external link
包装
1 kg in glass bottle
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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