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3634-83-1 molecular structure
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1,3-bis(isocyanatomethyl)benzene

ChemBase ID: 152653
Molecular Formular: C10H8N2O2
Molecular Mass: 188.18272
Monoisotopic Mass: 188.05857751
SMILES and InChIs

SMILES:
c1cc(cc(c1)CN=C=O)CN=C=O
Canonical SMILES:
O=C=NCc1cccc(c1)CN=C=O
InChI:
InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2
InChIKey:
RTTZISZSHSCFRH-UHFFFAOYSA-N

Cite this record

CBID:152653 http://www.chembase.cn/molecule-152653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(isocyanatomethyl)benzene
IUPAC Traditional name
1,3-bis(isocyanatomethyl)benzene
Synonyms
1,3-Bis(isocyanatomethyl)benzene
m-Xylylene diisocyanate
1,3-二(异氰酸基甲基)苯
间苯二甲基异氰酸酯
CAS Number
3634-83-1
EC Number
222-852-4
MDL Number
MFCD00019917
Beilstein Number
781825
PubChem SID
24890200
162246797
PubChem CID
19262

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
95755 external link Add to cart Please log in.
Data Source Data ID
PubChem 19262 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3904613  LogD (pH = 7.4) 1.3904613 
Log P 1.3904613  Molar Refractivity 49.8436 cm3
Polarizability 18.697882 Å3 Polar Surface Area 58.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
88-90 °C/0.02 mmHg(lit.) expand Show data source
Flash Point
107.6 °F expand Show data source
42 °C expand Show data source
Density
1.202 g/mL at 20 °C(lit.) expand Show data source
RTECS
NR0147000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2920 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10-34-42 expand Show data source
Safety Statements
16-23-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H314-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2920 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (GC) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C10H8N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 95755 external link
Packaging
1 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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