Basic information
- CAS
5172-02-1- Standard SMILES
Clc1ccc(C#Cc2ccccc2)cc1- InChIKey
YMZAAGCDWVIPNL-UHFFFAOYSA-N- Molecular formula
- C14H9Cl
- Average molar mass
- 212.67 g/mol
- Monoisotopic mass
- 212.039278
Names & identifiers
- Preferred name
- 1-Chloro-4-(phenylethynyl)benzene
- IUPAC
- 1-chloro-4-(2-phenylethynyl)benzene
- English name
- 1-Chloro-4-(phenylethynyl)benzene 98
- Molecular formula
- C14H9Cl
- Molecular weight
- 212.67
Names & synonyms
1-Chloro-4-(phenylethynyl)benzeneDTXSID90324707RefChem:431388DTXCID70275824624-096-45172-02-11-chloro-4-(2-phenylethynyl)benzene1-Chloro-4-phenylethynyl-benzene4-chlorophenylethynylbenzeneMFCD00957930NSC407575AKOS005068211
Show more names
1-Chloro-4-(phenylethynyl)benzene 98%1-Chloro-4-(phenylethynyl)benzene 98Benzene, 1-chloro-4-(2-phenylethynyl)-
NSC-407575AS-372451-Chloro-4-(phenylethynyl)benzene, 98%p-chlorodiphenylacetyleneSCHEMBL717633SCHEMBL8093294SCHEMBL8093298SCHEMBL28840332
Database identifiers
- CAS
5172-02-1- PubChem CID
- 348309
- DTXSID
DTXSID90324707- EC Number
- 624-096-4
- Nikkaji
- J472.405D
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 243
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 81 · 81-83 °C (lit.)
- InChI
- 1S/C14H9Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H
- InChIKey
- YMZAAGCDWVIPNL-UHFFFAOYSA-N
- SMILES
- Clc1ccc(cc1)C#Cc2ccccc2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1-Chloro-4-(phenylethynyl)benzene may be used in the preparation of 1-(4-chlorophenyl)-4-methyl-2-phenylnaphthalene and 2-(4-chlorophenyl)-4-methyl-1-phenylnaphthalene as a 1:1 mixture.
General Description1-Chloro-4-(phenylethynyl)benzene is an internal alkyne that can be prepared by palladium-catalyzed Kumada cross-coupling reaction.
Upstream & downstream products
Downstream products
Suppliers21 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
上海熙誉化学科技有限公司021-15000143735 15221126179 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海高蹈医药科技有限公司021-15001867143 15001867143 · [email protected]
上海凯米莱铂生物科技有限公司
Related reactions
1 records
Compound notes
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