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480439-07-4 molecular structure
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1-benzyl-3-isocyanatobenzene

ChemBase ID: 151936
Molecular Formular: C14H11NO
Molecular Mass: 209.24324
Monoisotopic Mass: 209.08406398
SMILES and InChIs

SMILES:
c1ccc(cc1)Cc1cccc(c1)N=C=O
Canonical SMILES:
O=C=Nc1cccc(c1)Cc1ccccc1
InChI:
InChI=1S/C14H11NO/c16-11-15-14-8-4-7-13(10-14)9-12-5-2-1-3-6-12/h1-8,10H,9H2
InChIKey:
OUMFOCWUDYJGHI-UHFFFAOYSA-N

Cite this record

CBID:151936 http://www.chembase.cn/molecule-151936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-isocyanatobenzene
IUPAC Traditional name
1-benzyl-3-isocyanatobenzene
Synonyms
3′-Benzylphenyl isocyanate
3′-Isocyanatodiphenylmethane
3-Benzylphenyl isocyanate
3′-异氰酸二苯基甲烷
3′-苄基异氰酸苯酯
3-苯甲基异氰酸苯酯
CAS Number
480439-07-4
MDL Number
MFCD04039894
PubChem SID
24880410
162246082
PubChem CID
4122775

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
567957 external link Add to cart Please log in.
Data Source Data ID
PubChem 4122775 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9745955  LogD (pH = 7.4) 3.9745955 
Log P 3.9745955  Molar Refractivity 64.8672 cm3
Polarizability 24.006699 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)
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.106 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5880(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
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
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H334-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 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
Purity
97% expand Show data source
Linear Formula
C6H5CH2C6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 567957 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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