CAS 10463-37-3|2-(4-hydroxy-3,5-dinitrophenyl)acetic acid|3,5-二硝基-4-羟基苯基乙酸|(4-hydroxy-3,5-dinitrophenyl)acetic acid|3,5-Dinitro-4-hydroxyphenylacetic acid|3,5-Dinitro-4-hydroxyphenylacetic ...

Molecular Formula

C₈H₆N₂O₇

Molecular Mass

242.14244

Exact Mass

242.01750054

InChI

InChI=1S/C8H6N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12)

InChIKey

MLVYQQLUGFSXQH-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O

Isomeric Smiles

C(=O)(Cc1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-])O

JChem

Acid pKa

2.4791543

H Acceptors

H Donor

LogD (pH = 5.5)

-2.9902205

LogD (pH = 7.4)

-4.1871467

Log P

1.1873971

Molar Refractivity

51.9875

Polarizability

19.286394

Polar Surface Area

143.81

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

98596

Synonyms

3,5-二硝基-4-羟基苯基乙酸3,5-Dinitro-4-hydroxyphenylacetic acid3,5-DINITRO-4-HYDROXYPHENYL ACETIC ACID3,5-Dinitro-4-hydroxyphenylacetic acid

IUPAC Traditional name

(4-hydroxy-3,5-dinitrophenyl)acetic acid

IUPAC name

2-(4-hydroxy-3,5-dinitrophenyl)acetic acid

PubChem SID

MDL Number

Beilstein Number

CAS Number

Safety Information

Storage Warning

IRRITANT

TSCA Listed

false

否

MSDS Link

Download link

26-37

Irritant (Xi)

H315-H319-H335

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

36/37/38

Physical Property

166-168°C

Product Information

Download link

97%

No Data Available

Click here to submit data

MP Biomedicals

05210994

MP Biomedicals Rare Chemical collection

No Data Available

Click here to submit data

Academic Data

PubChem SID

MDL Number

Beilstein Number

CAS Number

MP Biomedicals Rare Chemical collection

No Data Available

Click here to submit data

Synonyms

3,5-二硝基-4-羟基苯基乙酸3,5-Dinitro-4-hydroxyphenylacetic acid3,5-DINITRO-4-HYDROXYPHENYL ACETIC ACID3,5-Dinitro-4-hydroxyphenylacetic acid

IUPAC Traditional name

(4-hydroxy-3,5-dinitrophenyl)acetic acid

IUPAC name

2-(4-hydroxy-3,5-dinitrophenyl)acetic acid

Safety Information

Storage Warning

IRRITANT

TSCA Listed

false

否

MSDS Link

Download link

26-37

Irritant (Xi)

H315-H319-H335

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

36/37/38

Physical Property

166-168°C

Product Information

Download link

97%

No Data Available

Click here to submit data

Molecule

ID:52110