CAS 87873-72-1 1-Isocyanato-3-phenoxybenzene (HCID 3445673)

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Basic information

CAS: 87873-72-1
Standard SMILES: O=C=Nc1cccc(Oc2ccccc2)c1
InChIKey: HOJSXCMKZBXNEN-UHFFFAOYSA-N
Molecular formula: C13H9NO2
Average molar mass: 211.22 g/mol
Monoisotopic mass: 211.06332853

Names & identifiers

Preferred name: 1-Isocyanato-3-phenoxybenzene
IUPAC: 1-isocyanato-3-phenoxybenzene
English name: 3-Phenoxyphenyl isocyanate
Molecular formula: C13H9NO2
Molecular weight: 211.22

Names & synonyms

1-isocyanato-3-phenoxybenzeneRefChem:433324624-657-33-Phenoxyphenyl isocyanate87873-72-11-isocyanato-3-phenoxy-benzene3-Phenoxyphenyl Isocyanate; m-Phenoxyphenylisocyanate3-phenoxyphenylisocyanateSCHEMBL621791-(3-isocyanatophenoxy)benzeneorb3022516DTXSID00392533

Show more names

3-Phenoxyphenyl isocyanate 98%Benzene, 1-isocyanato-3-phenoxy-Benzene, 1-isocyanato-3-phenoxy- (9CI)

TPL05563-Phenoxyphenyl isocyanate, 98%HOJSXCMKZBXNEN-UHFFFAOYSA-NMFCD01863578AKOS009157159EN300-258458G29672

Database identifiers

CAS: 87873-72-1
PubChem CID: 3445673
DTXSID: DTXSID00392533
EC Number: 624-657-3

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 255

Physicochemical properties

Boiling point: 294 °C · 294 °C (lit.)
Density: 1.17 g/mL · 1.17 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5925(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform (Sparingly), DMSO (Slightly)
form: Oil
color: Colourless
InChI: 1S/C13H9NO2/c15-10-14-11-5-4-8-13(9-11)16-12-6-2-1-3-7-12/h1-9H
InChIKey: HOJSXCMKZBXNEN-UHFFFAOYSA-N
SMILES: O=C=Nc1cccc(Oc2ccccc2)c1
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H319-H332-H334-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338-P342+P311

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]；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, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+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 41 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.

Hazard information

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

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
risk_code: 20/21/22-36/37/38-42
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code

Chemistry & industry

Applications · 3 items

Uses1-Isocyanato-3-phenoxybenzene can be used in cancer therapy as immunomodulators.

Uses3-Phenoxyphenyl isocyanate may be used in the synthesis of 1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-4-(3-phenoxyphenyl)semicarbazide.

General Description3-Phenoxyphenyl isocyanate, also known as 1-isocyanato-3-phenoxybenzene, is an organic building block containing an isocyanate group.