Home > Compound List > Compound details
501-53-1 molecular structure
click picture or here to close

benzyl chloroformate

ChemBase ID: 92311
Molecular Formular: C8H7ClO2
Molecular Mass: 170.59298
Monoisotopic Mass: 170.01345714
SMILES and InChIs

SMILES:
O(Cc1ccccc1)C(=O)Cl
Canonical SMILES:
ClC(=O)OCc1ccccc1
InChI:
InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey:
HSDAJNMJOMSNEV-UHFFFAOYSA-N

Cite this record

CBID:92311 http://www.chembase.cn/molecule-92311.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl chloroformate
IUPAC Traditional name
benzyl chloroformate
Synonyms
benzyl carbonochloridate
Carbobenzoxy chloride
Z-Chloride
Benzyl chloroformate
Benzyl chloroformate solution
Benzyl carbonochloridoate
Benzyl chloroformate 95%
Benzyl chloroformate
Chloroformic acid benzyl ester
苯甲氧基甲酰氯
苯甲氧羰酰氯
氯甲酸苄酯
氯甲酸苄酯 溶液
CAS Number
501-53-1
EC Number
207-925-0
MDL Number
MFCD00000640
Beilstein Number
509751
Merck Index
141801
PubChem SID
162079009
24847303
PubChem CID
10387
Chemspider ID
9958
Wikipedia Title
Benzyl_chloroformate

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6537483  LogD (pH = 7.4) 2.6537483 
Log P 2.6537483  Molar Refractivity 42.7384 cm3
Polarizability 16.667994 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
0 °C expand Show data source
-20°C expand Show data source
Boiling Point
103 °C (20 Torr) expand Show data source
103 °C/20 mmHg(lit.) expand Show data source
178-180°C expand Show data source
178-180°C expand Show data source
Flash Point
125°C(257°F) expand Show data source
197.6 °F expand Show data source
20 °C expand Show data source
68 °F expand Show data source
80 °C expand Show data source
92 °C expand Show data source
92°C expand Show data source
Density
1.02 g/mL at 20 °C expand Show data source
1.195 expand Show data source
1.195 g/cm3 expand Show data source
1.195 g/mL at 25 °C(lit.) expand Show data source
1.212 expand Show data source
Refractive Index
1.5190 expand Show data source
n20/D 1.519(lit.) expand Show data source
Vapor Pressure
1.39 psi ( 20 °C) expand Show data source
Vapor Density
1 (vs air) expand Show data source
Storage Warning
Corrosive/Moisture Sensitive/Store at -20°C expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1739 expand Show data source
2924 expand Show data source
UN1739 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
8 expand Show data source
Packing Group
1 expand Show data source
2 expand Show data source
I expand Show data source
Risk Statements
34-50/53 expand Show data source
45-34-37-50/53 expand Show data source
45-63-11-34-37-48/20-50/53-65-67 expand Show data source
R34, R50/53 expand Show data source
Safety Statements
26-45-60-61 expand Show data source
53-26-36/37/39-45-61 expand Show data source
53-26-36/37/39-45-61-62 expand Show data source
S1/2, S26, S45, S60, S61 expand Show data source
TSCA Listed
expand Show data source
EU Index
607-064-00-4 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H304-H314-H335-H336-H350-H361d-H373-H410 expand Show data source
H314-H318-H400-H410 expand Show data source
H314-H335-H350-H410 expand Show data source
GHS Precautionary statements
P201-P210-P261-P273-P280-P301 + P310 expand Show data source
P201-P261-P273-P280-P305 + P351 + P338-P310 expand Show data source
P280-P273-P305+P351+P338-P309-P310-P501A expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1739 8/PG 1 expand Show data source
UN 2924 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95%, stab. with ca 0.1% sodium carbonate expand Show data source
Concentration
50% in toluene expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Linear Formula
ClCO2CH2C6H5 expand Show data source
ClCOOCH2C6H5 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 119938 external link
Application
Cbz-protected anilines were prepared directly from aromatic carboxylic acids, sodium azide and Cbz-Cl.1 Also used in a recently reported 3-step synthesis of 1,2,4-oxadiazoles.2
Protecting reagent in peptide synthesis.
Useful for the introduction of the benzyloxycarbonyl(Cbz,Z) protecting group
Packaging
100 g in Sure/Seal™
2.5 kg in Sure/Seal™
5 g in glass bottle

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