CAS 766-83-6 1-Chloro-3-ethynylbenzene (HCID 123086)

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Basic information

CAS: 766-83-6
Standard SMILES: C#Cc1cccc(Cl)c1
InChIKey: GRBJPHPMYOUMJV-UHFFFAOYSA-N
Molecular formula: C8H5Cl
Average molar mass: 136.58 g/mol
Monoisotopic mass: 136.00797784

Names & identifiers

Preferred name: 1-Chloro-3-ethynylbenzene
IUPAC: 1-chloro-3-ethynylbenzene
English name: 3-Chlorophenylacetylene
Molecular formula: C8H5Cl
Molecular weight: 136.58

Names & synonyms

1-Chloro-3-ethynylbenzene3-ChlorophenylacetyleneRefChem:431330628-258-5766-83-63-Chlorophenyl acetylene3-Chloro-1-ethynylbenzene3'-CHLOROPHENYL ACETYLENEBenzene, 1-chloro-3-ethynyl-(3-Chlorophenyl)acetylene1-chloro-3-ethynyl-benzeneMFCD03839984

Show more names

oro-3-ethynyLBenzene, 1-chLSALOR-INT L308676-1EA3-Chlorophenylacetylene 99%

ethynyl-3-chlorobenzeneDTXSID60227413m-ChlorophenylacetyleneZ10803855961-ethynyl-3-chlorobenzenem-chlorphenylacetylen1-ethynyl-3-chloro-benzene3-chloro-1-ethynyl-benzene

Database identifiers

CAS: 766-83-6
PubChem CID: 123086
DTXSID: DTXSID60227413
EC Number: 628-258-5
Nikkaji: J711.175D

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 131

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Boiling point: 178 · 178-179 °C(lit.)
Density: 1.109 g/mL · 1.109 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5640(lit.)
Flash point: 145 °F · 145 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Liquid
color: Clear colorless to yellow
InChI: 1S/C8H5Cl/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
InChIKey: GRBJPHPMYOUMJV-UHFFFAOYSA-N
SMILES: Clc1cccc(c1)C#C
CAS DataBase Reference: 766 · 766-83-6(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-ClC6H4CCH(766-83-6)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 29033990
risk_code: 38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 36
hazard_class: CBL
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H227
Excepted Quantities: Non-Hazardous
Hazard Classifications: Skin Irrit. 2
Precautionary statements: P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235