Home > Compound List > Compound details
113158-40-0 molecular structure
click picture or here to close

(2R)-2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoic acid

ChemBase ID: 157845
Molecular Formular: C16H12ClNO5
Molecular Mass: 333.72318
Monoisotopic Mass: 333.04040017
SMILES and InChIs

SMILES:
C[C@H](C(=O)O)Oc1ccc(cc1)Oc1nc2ccc(cc2o1)Cl
Canonical SMILES:
OC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C
InChI:
InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)/t9-/m1/s1
InChIKey:
MPPOHAUSNPTFAJ-SECBINFHSA-N

Cite this record

CBID:157845 http://www.chembase.cn/molecule-157845.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoic acid
IUPAC Traditional name
(2R)-2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoic acid
Synonyms
(R)-2-{4-[(6-Chlorobenzoxazol-2-yl)oxy]phenoxy}propionic acid
Fenoxaprop-P
(R)-2-{4-[(6-氯苯并噁唑-2-基)氧]苯氧基}丙酸
精噁唑禾草灵
CAS Number
113158-40-0
MDL Number
MFCD01311798
PubChem SID
24862913
162251981
PubChem CID
11949285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
36850 external link Add to cart Please log in.
Data Source Data ID
PubChem 11949285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2999873  H Acceptors
H Donor LogD (pH = 5.5) 1.8146559 
LogD (pH = 7.4) 0.57141995  Log P 3.9975235 
Molar Refractivity 80.2837 cm3 Polarizability 32.789745 Å3
Polar Surface Area 81.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
UA2452300 expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C16H12ClNO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36850 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

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