CAS 15845-62-2 1-Iodo-4-isocyanatobenzene (HCID 3399787)

Names & identifiers

Preferred name: 1-Iodo-4-isocyanatobenzene
IUPAC: 1-iodo-4-isocyanatobenzene
English name: 4-Iodophenyl isocyanate
Molecular formula: C7H4INO
Molecular weight: 245.02

Names & synonyms

1-iodo-4-isocyanatobenzeneRefChem:433269627-308-34-Iodophenyl isocyanate15845-62-24-iodophenylisocyanateBenzene, 1-iodo-4-isocyanato-1-iodo-4-isocyanato-benzeneMFCD00013875p-iodophenylisocyanateSCHEMBL933204-Iodophenyl isocyanate 97%

Show more names

4-Iodophenyl isocyanate, 97%DTXSID60392135KVMKUTIUJGYHBA-UHFFFAOYSA-NGEO-03883AKOS005207128AS-59984DB-043388EN300-148306

Database identifiers

CAS: 15845-62-2
PubChem CID: 3399787
DTXSID: DTXSID60392135
EC Number: 627-308-3
Nikkaji: J2.053.276I

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 146

Physicochemical properties

Melting point: 44 · 44-48 °C(lit.)
Boiling point: 84 °C · 84°C 5mm
Density: 1.79 · 1.79±0.1 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
form: fused solid
color: White
Sensitive: Moisture & Light Sensitive
BRN: 2716151 · 2716151
InChI: 1S/C7H4INO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: KVMKUTIUJGYHBA-UHFFFAOYSA-N
SMILES: Ic1ccc(cc1)N=C=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H317-H319-H334-H335
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 22 · 22-26-36
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 2929100090 · 2929100090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 2811
hs_code: 2929100090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 22-26-36
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: II
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H317-H319-H334-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338

Chemistry & industry

Applications

Uses4-Iodophenyl isocyanate may be used in the preparation of:silicon-stereogenic silicon-bridged arylpyridinonesN-(4-iodophenyl)cholesteryl-3-carbamateN-(4-iodophenyl)pregnenolone-3-carbamate

Preparation methods · 1 item

PreparationTo a solution of triphosgene (3.0 g, 10 mmol) and triethylamine (2.02 g, 20 mmol) in dry benzene (30 mL), a solution of 4-iodoaniline (4.3 g, 20 mmol) in dry benzene (15 mL) was added over 20 min. During the course of the addition, the temperature of the reaction mixture was increased from ambient to reflux temperature. After refluxing for 3 h, the reaction mixture was filtered. The filtrate was concentrated to obtain a residue, which was subjected to distillation under reduced pressure to afford a colorless liquid. Yield 2.21 g (45.2%).