CAS 10463-20-4|(4-hydroxy-3-nitrophenyl)acetic acid|2-(4-hydroxy-3-nitrophenyl)acetic acid|2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID|4-Hydroxy-3-nitrophenylacetic acid|4-羟基-3-硝基苯乙酸|4-Acetyl-2-ni...

General Information

Structure

Molecular Formula

C₈H₇NO₅

Molecular Mass

197.14488

Exact Mass

197.03242233

Charge

InChI

InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)

InChIKey

QBHBHOSRLDPIHG-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cc1ccc(c(c1)[N+](=O)[O-])O

Isomeric Smiles

c1(cc(c(cc1)O)[N+](=O)[O-])CC(=O)O

Calculated Properties

JChem

LogD (pH = 7.4)

-2.82

LogD (pH = 5.5)

-0.69

Log P

1.25

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

3.58

Polar Surface Area

100.67

Polarizability

17.19

Molar Refractivity

45.67

LOG S

-1.40

Data Source

Names and Identifiers

IUPAC Traditional name

(4-hydroxy-3-nitrophenyl)acetic acid

IUPAC name

2-(4-hydroxy-3-nitrophenyl)acetic acid

Synonyms

2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID4-Hydroxy-3-nitrophenylacetic acid4-羟基-3-硝基苯乙酸4-Acetyl-2-nitrophenol4-Hydroxy-3-nitrophenylacetic acid 98%4-Hydroxy-5-nitrophenylacetic Acidm-Nitro-p-hydroxyphenylacetic Acid4-Hydroxy-3-nitrophenylacetic AcidAntibiotic T 0007B14-Hydroxy-3-nitrobenzeneacetic AcidNHPAAntibiotic T 000B14-hydroxy-3-nitrophenylacetic acidNO2HPA2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID2-(4-hydroxy-3-nitrophenyl)acetic acid(4-hydroxy-3-nitrophenyl)acetic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

EC Number

Beilstein Number

PubChem CID