Home > Compound List > Compound details
103203-84-5 molecular structure
click picture or here to close

3,4-dihydro-2H-1-benzopyran-6-carboxylic acid

ChemBase ID: 18832
Molecular Formular: C10H10O3
Molecular Mass: 178.1846
Monoisotopic Mass: 178.06299418
SMILES and InChIs

SMILES:
C(=O)(c1cc2c(OCCC2)cc1)O
Canonical SMILES:
OC(=O)c1ccc2c(c1)CCCO2
InChI:
InChI=1S/C10H10O3/c11-10(12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2,(H,11,12)
InChIKey:
IFKANGOXGBPILW-UHFFFAOYSA-N

Cite this record

CBID:18832 http://www.chembase.cn/molecule-18832.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-2H-1-benzopyran-6-carboxylic acid
IUPAC Traditional name
3,4-dihydro-2H-1-benzopyran-6-carboxylic acid
Synonyms
Chroman-6-carboxylic acid
6-chromanecarboxylic acid
3,4-Dihydro-2H-benzopyran-6-carboxylic acid
CAS Number
103203-84-5
MDL Number
MFCD08146590
PubChem SID
160982139
PubChem CID
6504216

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3598495  H Acceptors
H Donor LogD (pH = 5.5) 0.78886837 
LogD (pH = 7.4) -0.9610098  Log P 1.9576147 
Molar Refractivity 47.688 cm3 Polarizability 18.06717 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148-150°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% 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