Basic information
- CAS
3114-55-4- Standard SMILES
[2H]c1c([2H])c([2H])c(Cl)c([2H])c1[2H]- InChIKey
MVPPADPHJFYWMZ-RALIUCGRSA-N- Molecular formula
- C6H5Cl
- Average molar mass
- 117.59 g/mol
- Monoisotopic mass
- 117.0393616
Names & identifiers
- Preferred name
- Chloro(2H5)benzene
- IUPAC
- 1-chloro-2,3,4,5,6-pentadeuteriobenzene
- English name
- Chlorobenzene-d5
- Molecular formula
- C6ClD5
- Molecular weight
- 117.59
Names & synonyms
Chlorobenzene-d5Chloro(2H5)benzeneBenzene-d5, chloro-EINECS 221-482-0RefChem:575703221-482-03114-55-41-chloro-2,3,4,5,6-pentadeuteriobenzeneChlorobenzene D5MFCD00000531Chlorobenzene-d5 (Reagent grade)C6ClD5
Show more names
D5-Chlorobenzene(2H5)Phenyl chloridechlorobenzene-d5 solutionpentadeuterochlorobenzeneChlorobenzene-D? (D, 99%)Chlorobenzene-d5, IsotopicChlorobenzene-d (Isotopic)
chlorobenzene-d1-chloro(H)benzeneBenzene-d5-, chloro-1-chloro((2)H)benzeneChlorobenzene, perdeutero-1-Chloro(~2~H_5_)benzeneorb2299669SCHEMBL1332470
Database identifiers
- CAS
3114-55-4- PubChem CID
- 575975
- DTXSID
DTXSID90953233- EC Number
- 221-482-0
- Nikkaji
- J217.277A
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 46.1
Physicochemical properties
- Boiling point
- 130 · 130-130.5 °C (lit.)
- Density
- 1.157 g/mL · 1.157 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.522(lit.)
- Flash point
- 75 °F · 75 °F
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Chloroform, Ethyl Acetate
- form
- Solid
- color
- White
- Water Solubility
- Not miscible with water.
- BRN
- 1866335 · 1866335
- Henry's Law Constant
- 3.6 · 3.6×10-3 mol/(m3Pa) at 25℃, Hiatt (2013)
- InChI
- InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
- InChIKey
- MVPPADPHJFYWMZ-RALIUCGRSA-N
- SMILES
- ClC1C([2H])=C([2H])C([2H])=C([2H])C=1[2H]
- CAS DataBase Reference
- 3114 · 3114-55-4(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 10% (1 of 10) of reports.
Warning
H226 (90%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P317, P321, P332+P317, P362+P364, P370+P378, P391, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 10 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzene-d5, chloro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesFlam. Liq. 3 (90%)
Safety data
- F
- 10
- wgk
- 2
- ridadr
- UN 1134 3/PG 3
- hs_code
- 28459000
- risk_code
- 10-20-51/53-39/23/24/25-23/24/25-11
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07,GHS09
- hazard_code
- Xn,N,F,T
- safety_code
- 24/25-61-45-36/37-16-7
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
Chemistry & industry
Applications
UsesChlorobenzene-d5 is a halogenated D5 chlorobenzene for proteomics research. It is a precursor to deuterated dyes and rubbers. It is used as a high-boiling solvent in industrial applications.
General DescriptionChlorobenzene-d5 is a deuterated derivative of chlorobenzene having an isotopic purity of 99atom%D. 1HNMR (Proton Nuclear Magnetic Resonance) and 2HNMR (Deuterium NMR) spectra of chlorobenzene-d5 were studied in liquid crystal solvents to evaluate the quadrupolar coupling constants (DQCC) and the asymmetry parameters (η) for the deuterons. Values reported were as: DQCCortho = 180(2)kHz, ηortho = 0.06(1), DQCCmeta = 174(2)kHz, ηmeta = 0.09(3), DQCCpara= 182(4)kHz, ηPara = 0.06(4)].
Suppliers70 total
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
江苏智芯廷科技有限公司18221391031 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
湖南省华中特种气体有限公司0734-8755555 15674722888 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
青岛腾龙微波科技有限公司(86)532-83818797 68865115 · [email protected]
Related reactions
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Compound notes
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