CAS 3355-31-5 (3-Chloroprop-1-yn-1-yl)benzene (HCID 287343)

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Basic information

CAS: 3355-31-5
Standard SMILES: ClCC#Cc1ccccc1
InChIKey: RMPSZEZJKSUNKR-UHFFFAOYSA-N
Molecular formula: C9H7Cl
Average molar mass: 150.6 g/mol
Monoisotopic mass: 150.0236279

Names & identifiers

Preferred name: (3-Chloroprop-1-yn-1-yl)benzene
IUPAC: 3-chloroprop-1-ynylbenzene
English name: 1-PHENYL-3-CHLORO-1-PROPYNE
Molecular formula: C9H7Cl
Molecular weight: 150.6

Names & synonyms

(3-Chloroprop-1-yn-1-yl)benzeneDTXSID20955184RefChem:400107DTXCID801383186628-693-03355-31-51-PHENYL-3-CHLORO-1-PROPYNE3-Chloro-1-phenyl-1-propyne3-chloroprop-1-ynylbenzene3-Phenylpropargyl chlorideMFCD064110851-Chloro-3-phenyl-2-propyne

Show more names

1-PHENYL-3-CHLORO-1-Benzene,(3-chloro-1-propynyl)-

Benzene, (3-chloro-1-propynyl)-1-Phenyl-3-chloro-1-propyn3-phenyl-2-propynyl chloride(3-Chloro-prop-1-ynyl)-benzeneNSC1471273-chloro-1-phenyl propyne(3-chloro-l-propynyl)benzeneSCHEMBL2697029

Database identifiers

CAS: 3355-31-5
PubChem CID: 287343
DTXSID: DTXSID20955184
EC Number: 628-693-0
Nikkaji: J1.428.124J

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 143

Physicochemical properties

Boiling point: 102 · 102-104 °C
Density: 1.095 g/mL · 1.095 g/mL at 25 °C
refractive index: 1.585 · 1.585
Flash point: 104 · 104 ºC
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Appearance: Colorless to light yellow Liquid
InChI: 1S/C9H7Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2
InChIKey: RMPSZEZJKSUNKR-UHFFFAOYSA-N
SMILES: ClCC#Cc1ccccc1
CAS DataBase Reference: 3355 · 3355-31-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (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. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.