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37408-18-7 molecular structure
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4-chloro-1-isocyanato-2-methylbenzene

ChemBase ID: 109072
Molecular Formular: C8H6ClNO
Molecular Mass: 167.59234
Monoisotopic Mass: 167.0137915
SMILES and InChIs

SMILES:
Cc1cc(Cl)ccc1N=C=O
Canonical SMILES:
O=C=Nc1ccc(cc1C)Cl
InChI:
InChI=1S/C8H6ClNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKey:
FTZJLXIATZSKIL-UHFFFAOYSA-N

Cite this record

CBID:109072 http://www.chembase.cn/molecule-109072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-isocyanato-2-methylbenzene
IUPAC Traditional name
4-chloro-1-isocyanato-2-methylbenzene
Synonyms
4-CHLORO-2-METHYLPHENYLISOCYANATE
4-Chloro-2-methylphenyl isocyanate
4-氯-2-甲基苯基异氰酸酯
CAS Number
37408-18-7
MDL Number
MFCD00019914
Beilstein Number
2803097
PubChem SID
162094491
PubChem CID
142157

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 142157 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0002675  LogD (pH = 7.4) 3.0002675 
Log P 3.0002675  Molar Refractivity 44.976 cm3
Polarizability 16.292126 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
36-40 °C(lit.) expand Show data source
36-40°C expand Show data source
Boiling Point
103°C/13mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
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
II expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
23-36/37/38-42 expand Show data source
Safety Statements
22-26-36 expand Show data source
23-26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H330-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P260-P304+P340-P305+P351+P338-P320-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H3(CH3)NCO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05209733 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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