CAS 40397-98-6|2,5-dimethylphenyl isocyanate|2,5-Dimethylphenyl isocyanate|2,5-二甲基异氰酸苯酯|2-isocyanato-1,4-dimethylbenzene|2-Isocyanato-1,4-dimethylbenzene|2,5-dimethylphenyl isocyanate|2,5-di...

InChI=1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3

SOXVXJQIQVOCAY-UHFFFAOYSA-N

C(=Nc1c(ccc(c1)C)C)=O

LogD (pH = 7.4)

2.91

LogD (pH = 5.5)

2.91

Log P

2.91

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

-8.10

Polar Surface Area

29.43

Polarizability

15.89

Molar Refractivity

45.21

LOG S

-2.75

IUPAC Traditional name

2,5-dimethylphenyl isocyanate

2,5-Dimethylphenyl isocyanate2,5-二甲基异氰酸苯酯2-Isocyanato-1,4-dimethylbenzene2,5-dimethylphenyl isocyanate2,5-dimethylphenylisocyanate2,5-dimethyl phenylisocyanate

2-isocyanato-1,4-dimethylbenzene

PubMed Citation Links

(CH3)2C6H3NCO

98%

97%

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478660

Packaging
1, 10 g in glass bottle

CHEBI:60097

An isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5.

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Names and Identifiers

IUPAC Traditional name

2,5-dimethylphenyl isocyanate

Synonyms

2,5-Dimethylphenyl isocyanate2,5-二甲基异氰酸苯酯2-Isocyanato-1,4-dimethylbenzene2,5-dimethylphenyl isocyanate2,5-dimethylphenylisocyanate2,5-dimethyl phenylisocyanate

IUPAC name

2-isocyanato-1,4-dimethylbenzene

Registration numbers

PubChem CID

98605

PubChem SID

1609988402487153999319541

EC Number

000-000-0

Beilstein Number

1100841

MDL Number