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2787-27-1 molecular structure
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triiodo(2H)methane

ChemBase ID: 137776
Molecular Formular: CHI3
Molecular Mass: 393.73205
Monoisotopic Mass: 393.72124403
SMILES and InChIs

SMILES:
C(I)(I)I
Canonical SMILES:
IC(I)I
InChI:
InChI=1S/CHI3/c2-1(3)4/h1H
InChIKey:
OKJPEAGHQZHRQV-UHFFFAOYSA-N

Cite this record

CBID:137776 http://www.chembase.cn/molecule-137776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
triiodo(2H)methane
IUPAC Traditional name
triiodo(2H)methane
Synonyms
Triiodomethane-d
Iodoform-d
三碘甲烷-d
碘仿-d
CAS Number
2787-27-1
MDL Number
MFCD02093710
PubChem SID
24873978
162232037
PubChem CID
16213771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
517852 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6471486  LogD (pH = 7.4) 4.6471486 
Log P 4.6471486  Molar Refractivity 45.2423 cm3
Polarizability 19.0228 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
120-123 °C(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
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
Risk Statements
20/21/22-36/37/38 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
H302 + H312 + H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Linear Formula
CDI3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 517852 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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