Home > Compound List > Compound details
1173019-35-6 molecular structure
click picture or here to close

benzyl chloro(13C)formate

ChemBase ID: 136156
Molecular Formular: C8H7ClO2
Molecular Mass: 171.58563484
Monoisotopic Mass: 171.01681198
SMILES and InChIs

SMILES:
c1ccc(cc1)CO[13C](=O)Cl
Canonical SMILES:
Cl[13C](=O)OCc1ccccc1
InChI:
InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2/i8+1
InChIKey:
HSDAJNMJOMSNEV-VJJZLTLGSA-N

Cite this record

CBID:136156 http://www.chembase.cn/molecule-136156.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl chloro(13C)formate
IUPAC Traditional name
benzyl chloro(13C)formate
Synonyms
Carbobenzoxy chloride-(carbonyl-13C)
Benzyl chloroformate-(carbonyl-13C)
苯甲氧基甲酰氯-13C(羰基-13C)
氯甲酸苄酯-羰基-13C
CAS Number
1173019-35-6
MDL Number
MFCD12546058
PubChem SID
162230427
PubChem CID
71309628

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
707457 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309628 external link

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)
Boiling Point
103 °C/20 mmHg expand Show data source
Flash Point
197.6 °F expand Show data source
92 °C expand Show data source
Density
1.202 g/mL at 25 °C expand Show data source
Mass Shift
M+1 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
1739 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
34-50/53 expand Show data source
Safety Statements
26-45-60-61 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-H410 expand Show data source
GHS Precautionary statements
P273-P280-P305 + P351 + P338-P310-P501 expand Show data source
RID/ADR
UN 1739 8/PG 1 expand Show data source
Purity
97% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 171.58 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C713CH7ClO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 707457 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

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