3-Iodobenzonitrile (HCID 144341)

Names & identifiers

Preferred name: 3-Iodobenzonitrile
IUPAC: 3-iodobenzonitrile
English name: 3-Iodobenzonitrile
Molecular formula: C7H4IN
Molecular weight: 229.02

Names & synonyms

3-Iodobenzonitrile69113-59-3DTXSID20219177RefChem:94453DTXCID40141668675-841-5BGARPMGQRREXLN-UHFFFAOYSA-Nm-iodobenzonitrile1-Cyano-3-iodobenzeneBenzonitrile, 3-iodo-MFCD000797623-iodo-benzonitrile

Show more names

3-lodobenzonitrile3-Cyanoiodobenzene3-Cyano-1-iodobenzene1-Iodo-3-cyanobenzene3-Iodobenzonitrile>3-Iodobenzonitrile,97%

3-Iodobenzonitrile, 98%CS-W010393AC-4098PS-77413-iodobenzenecarbonitrileZ578997248-Methyl3-iodobenzenecyanide

Database identifiers

CAS: 69113-59-3
PubChem CID: 144341
DTXSID: DTXSID20219177
EC Number: 675-841-5
Nikkaji: J337.236G

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 135

Physicochemical properties

Melting point: 40 · 40-43 °C(lit.)
Boiling point: 260.1 · 260.1±23.0 °C(Predicted)
Density: 1.91 · 1.91±0.1 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Light yellow to Dark green
Sensitive: Light Sensitive
InChI: InChI=1S/C7H4IN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKey: BGARPMGQRREXLN-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC(I)=C1
CAS DataBase Reference: 69113 · 69113-59-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P301+P310a-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 36 · 36/37/39-26-37/39-24/25
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (66.7%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 36/37/38-20/21/22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36/37/39-26-37/39-24/25
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H301-H312-H315-H319-H332-H335
Precautionary statements: P261-P280-P301+P310a-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 3 items

Usessuzuki reaction

Uses3-Iodobenzonitrile may be used as a starting reagent in the synthesis of tetrachloroisophthalo-[14C]-nitrile (TCIN). It may also be used in the preparation of:1-(3-iodophenyl)-3-{2-[4-(trifluoromethyl)-1-piperidinyl]ethyl}-2-imidazolidinonepiperidine derivativechiral amino acid anilide

General Description3-Iodobenzonitrile is a halogenated aromatic nitrile. Its standard (ρ° = 0.1MPa) molar enthalpy of formation was determined by combustion calorimetry.