Home > Compound List > Compound details
444667-11-2 molecular structure
click picture or here to close

4-(carboxymethyl)-3-nitrobenzoic acid

ChemBase ID: 90247
Molecular Formular: C9H7NO6
Molecular Mass: 225.15498
Monoisotopic Mass: 225.02733695
SMILES and InChIs

SMILES:
[N+](=O)(c1c(ccc(c1)C(=O)O)CC(=O)O)[O-]
Canonical SMILES:
OC(=O)Cc1ccc(cc1[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C9H7NO6/c11-8(12)4-5-1-2-6(9(13)14)3-7(5)10(15)16/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKey:
IKQGHWIOQHURNN-UHFFFAOYSA-N

Cite this record

CBID:90247 http://www.chembase.cn/molecule-90247.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(carboxymethyl)-3-nitrobenzoic acid
IUPAC Traditional name
4-(carboxymethyl)-3-nitrobenzoic acid
Synonyms
4-Carboxy-3-nitrophenylacetic acid
4-(Carboxymethyl)-3-nitrobenzoic acid
CAS Number
444667-11-2
PubChem SID
162077084
PubChem CID
7213316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR59796 external link Add to cart Please log in.
Data Source Data ID
PubChem 7213316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6590977  H Acceptors
H Donor LogD (pH = 5.5) -3.3279605 
LogD (pH = 7.4) -5.603207  Log P 1.2085612 
Molar Refractivity 51.9465 cm3 Polarizability 18.984392 Å3
Polar Surface Area 120.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
222-226°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle