4-Chloro-2-phenoxyphenyl isocyanate

HCID 3407433

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Basic information

CAS: 160693-21-0
Standard SMILES: O=C=Nc1ccc(Cl)cc1Oc1ccccc1
InChIKey: CZFHANYTOSYAEC-UHFFFAOYSA-N
Molecular formula: C13H8ClNO2
Average molar mass: 245.66 g/mol
Monoisotopic mass: 245.0243562

Names & identifiers

Preferred name: 4-Chloro-2-phenoxyphenyl isocyanate
IUPAC: 4-chloro-1-isocyanato-2-phenoxybenzene
English name: 4-Chloro-2-phenoxyphenyl isocyanate 97
Molecular formula: C13H8ClNO2
Molecular weight: 245.66

Names & synonyms

160693-21-04-Chloro-2-phenoxyphenyl isocyanateDTXSID50392200RefChem:291566DTXCID60343061622-662-54-chloro-1-isocyanato-2-phenoxybenzeneBenzene, 4-chloro-1-isocyanato-2-phenoxy-4-CHLORO-2-PHENOXYPHENYL ISOCYANATE 974-chloro-2-phenoxyphenylisocyanatestarbld0006537SCHEMBL160585

Show more names

4-Chloro-2-phenoxyphenyl isocyanate 975-chloro-2-isocyanatophenyl phenyl etherBenzene, 4-chloro-1-isocyanato-2-phenoxy- (9CI)

SCHEMBL29648775CZFHANYTOSYAEC-UHFFFAOYSA-N4-chloro-2-phenoxy phenyl isocyanate4-chloro-1-isocyanato-2-phenoxy benzeneDA-096844-Chloro-2-phenoxyphenyl isocyanate, 97%

Database identifiers

CAS: 160693-21-0
PubChem CID: 3407433
DTXSID: DTXSID50392200
EC Number: 622-662-5

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 285

Physicochemical properties

Melting point: 35 · 35-40 °C(lit.)
Boiling point: 328.9 · 328.9±32.0 °C(Predicted)
Density: 1.21 · 1.21±0.1 g/cm3(Predicted)
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H317-H319-H332-H334-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338-P342+P311
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38-42
Safety Statements: 23 · 23-26-36
WGK Germany: 3 · 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, 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.；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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (100%)；STOT SE 3 (100%)