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61535-46-4 molecular structure
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3-(benzyloxy)benzoyl chloride

ChemBase ID: 56828
Molecular Formular: C14H11ClO2
Molecular Mass: 246.68894
Monoisotopic Mass: 246.04475727
SMILES and InChIs

SMILES:
c1cc(cc(c1)OCc1ccccc1)C(=O)Cl
Canonical SMILES:
ClC(=O)c1cccc(c1)OCc1ccccc1
InChI:
InChI=1S/C14H11ClO2/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKey:
HPVUGOBQRQUWMK-UHFFFAOYSA-N

Cite this record

CBID:56828 http://www.chembase.cn/molecule-56828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(benzyloxy)benzoyl chloride
IUPAC Traditional name
3-(benzyloxy)benzoyl chloride
Synonyms
3-Benzyloxybenzoic acid chloride
3-Benzyloxybenzoyl chloride
3-(Benzyloxy)benzoyl chloride
3-苄氧基苯甲酰氯
3-苯甲氧基苯甲酰氯
CAS Number
61535-46-4
MDL Number
MFCD02258040
PubChem SID
162061591
PubChem CID
4995375

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7309601  LogD (pH = 7.4) 3.7309601 
Log P 3.7309601  Molar Refractivity 68.2485 cm3
Polarizability 26.175001 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40-42°C expand Show data source
40-43 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
UN Number
3261 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
34-50/53 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26-36/37/39-45-60-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H314-H400 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P273-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
94% expand Show data source
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C14H11ClO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 682853 external link
Application
Reactant for:
• Preparation of dihydroquinolinones and tetrahydroquinazolinones as potent kinesin spindle protein inhibitors and potential antitumor agents1
• Preparation of carbamate derivatives as fatty acid amide hydrolase inhibitors2
Sigma Aldrich - 707600 external link
Packaging
1 g in glass bottle
Application
Reactant for:
• Preparation of dihydroquinolinones and tetrahydroquinazolinones as potent kinesin spindle protein inhibitors and potential antitumor agents1
• Preparation of carbamate derivatives as fatty acid amide hydrolase inhibitors2

REFERENCES

REFERENCES

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PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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