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29173-65-7 molecular structure
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1-(chloromethyl)-4-isocyanatobenzene

ChemBase ID: 147381
Molecular Formular: C8H6ClNO
Molecular Mass: 167.59234
Monoisotopic Mass: 167.0137915
SMILES and InChIs

SMILES:
c1cc(ccc1CCl)N=C=O
Canonical SMILES:
ClCc1ccc(cc1)N=C=O
InChI:
InChI=1S/C8H6ClNO/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H,5H2
InChIKey:
OBYMZHLTKVXPQF-UHFFFAOYSA-N

Cite this record

CBID:147381 http://www.chembase.cn/molecule-147381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(chloromethyl)-4-isocyanatobenzene
IUPAC Traditional name
1-(chloromethyl)-4-isocyanatobenzene
Synonyms
4-(Chloromethyl)phenyl isocyanate
4-(氯甲基)苯基异氰酸酯
4-氯甲基苯基异氰酸酯
CAS Number
29173-65-7
EC Number
000-000-0
MDL Number
MFCD00134403
Beilstein Number
2828900
PubChem SID
162241569
24863357
PubChem CID
2733319

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733319 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4700434  LogD (pH = 7.4) 2.4700437 
Log P 2.4700437  Molar Refractivity 44.9969 cm3
Polarizability 16.316 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
30-35°C expand Show data source
32-33 °C(lit.) expand Show data source
Boiling Point
115-117°C/10mm 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
Density
1.216 expand Show data source
1.216 g/mL at 25 °C(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2923 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-34-42/43 expand Show data source
20/21/22-36/37/38 expand Show data source
Safety Statements
22-26-36/37/39-45 expand Show data source
7-26-27-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
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
H331-H302-H312-H317-H334-H314-H318 expand Show data source
GHS Precautionary statements
P260-P285-P303+P361+P353-P305+P351+P338-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
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Linear Formula
ClCH2C6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 375047 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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