Basic information
- CAS
645-00-1- Standard SMILES
O=[N+]([O-])c1cccc(I)c1- InChIKey
CBYAZOKPJYBCHE-UHFFFAOYSA-N- Molecular formula
- C6H4INO2
- Average molar mass
- 249.01 g/mol
- Monoisotopic mass
- 248.92867637
Overview
Monoclinic prisms or tan solid. (NTP, 1992)
Names & identifiers
- Preferred name
- 1-Iodo-3-nitrobenzene
- IUPAC
- 1-iodo-3-nitrobenzene
- English name
- 1-Iodo-3-nitrobenzene
- Molecular formula
- C6H4INO2
- Molecular weight
- 249.01
Names & synonyms
1-Iodo-3-nitrobenzene645-00-13-IodonitrobenzeneM-IODONITROBENZENEBenzene, 1-iodo-3-nitro-3-nitroiodobenzeneM-NITROIODOBENZENE3-iodo-1-nitrobenzene3-I-nitrobenzeneiodo-3-nitrobenzenemeta-nitroiodobenzeneDTXSID5025449
Show more names
1-iodo-3-nitro-benzenIodo-3-nitrobenzm-Nitrophenyliodide
F6TCH3TLL9NSC 35383-NITROPHENYL IODIDEEINECS 211-427-93-NITRO-1-IODOBENZENEAI3-15390NSC-3538M-NITROPHENYL IODIDE
Database identifiers
- CAS
645-00-1- PubChem CID
- 12574
- DTXSID
DTXSID5025449- ChEMBL
CHEMBL115511- ChEBI
CHEBI:67123- UNII
- F6TCH3TLL9
- EC Number
- 211-427-9
- Nikkaji
- J96.180I
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 134
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Density1.9477 at 122 °F (NTP, 1992) - Denser than water; will sink
Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Flash Point161 °F (NTP, 1992)
Boiling Point536 °F at 760 mmHg (NTP, 1992)
Melting Point97 to 100 °F (NTP, 1992)
Vapor Pressure0.00174 [mmHg]
Physical Description
Monoclinic prisms or tan solid. (NTP, 1992)
Prisms or tan solid; mp = 36-38 deg C; [CAMEO]
Physicochemical properties
- Melting point
- 36 · 36-38 °C (lit.)
- Boiling point
- 280 °C · 280 °C (lit.)
- Density
- 1.9477 · 1.9477
- Flash point
- 161 °F · 161 °F
- storage temp.
- Refrigerator (+4°C) + Flammables area
- form
- powder to lump to clear liquid
- color
- Light yellow to Yellow
- Water Solubility
- insoluble
- Sensitive
- Light Sensitive
- BRN
- 1525167 · 1525167
- Stability
- Stable. Highly flammable. Incompatible with strong bases, strong oxidizing agents.
- InChI
- 1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
- InChIKey
- CBYAZOKPJYBCHE-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cccc(I)c1
- CAS DataBase Reference
- 645 · 645-00-1(CAS DataBase Reference)
- FDA UNII
- 6 TCH3TLL9 · F6TCH3TLL9
- NIST Chemistry Reference
- m-Iodonitrobenzene(645-00-1)
- EPA Substance Registry System
- m-Iodonitrobenzene (645-00-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 228 · H228-H302+H312+H332-H315-H319-H335
- Precautionary statements
- 210 · P210-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 3 · Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- Xn,F,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-36-33-11
- Safety Statements
- 26 · 26-36/37/39-45-16-36
- RIDADR
- 1325 · UN 1325 4.1/PG 2
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 4.1 · 4.1
- HS Code
- 29049090 · 29049090
- Storage Class
- 4.1 B · 4.1B - Flammable solid hazardous materials
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3
- Limited Quantities
- 1 Kg · 1.0 Kg (2.2 lbs)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H228 (89.1%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
DOT LabelFlammable Solid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound include irritation of the skin and eyes, methemoglobinemia and cyanosis.
Hazards SummaryA skin and eye irritant; May induce methemoglobinemia; [NTP] A skin and strong eye irritant; May induce methemoglobinemia; Harmful by ingestion and skin absorption; Toxic by inhalation; [Sigma-Aldrich MSDS] See m-Nitrochlorobenzene.
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile1-IODO-3-NITROBENZENE is incompatible with strong bases and strong oxidizers. (NTP, 1992)
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesFlam. Sol. 1 (89.1%)
Safety & protection
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Isolation and EvacuationExcerpt from ERG Guide 133 [Flammable Solids]:
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is stored, weighed and diluted, wear an approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Toxicology
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 29049090
- risk_code
- 20/21/22-36/37/38-36-33-11
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn,F,Xi
- safety_code
- 26-36/37/39-45-16-36
- hazard_class
- 4.1
- Storage Class
- 4.1B - Flammable solid hazardous materials
- target organs
- Respiratory system
- Hazard statements
- H228-H302+H312+H332-H315-H319-H335
- Limited Quantities
- 1.0 Kg (2.2 lbs)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-iodo-3-nitro-: ACTIVE
Applications
Uses1-Iodo-3-nitrobenzene was used in the synthesis of 5-substituted pyrrolo[3,2-b]pyridine amide and 3′-nitro-4-methylthiobiphenyl. It was used in palladium(0) catalyzed cross-coupling reaction between heteroarylzinc iodide and unsaturated iodide.
General DescriptionMonoclinic prisms or tan solid.
Upstream & downstream products
Downstream products
Suppliers16 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
广东大小化工有限公司1866-171603 18666171603 · [email protected]
北京京土恒盛化工科技有限公司00-13911456598 13911456598 · [email protected]
山东宜仁药业有限公司531-87922518 15628888630 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海赫寰化工有限公司021-60345187 13917602471 · [email protected]
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
三晶新材料科技（泰州）有限公司13852622638 · [email protected]
上海先臣化工有限公司+86-021-64606569 +86-18049800532 · [email protected]
常州市宇翔化工有限公司13809076511 · [email protected]
上海宝杨宝欣生物科技有限公司021-56698539 19921169802 · [email protected]
CD Chemical Group Limited+86-13651442114 · [email protected]
博煊化学（山东）有限公司17653188518
Dideu Industries Group Limited+8617392712697 · [email protected]
Additional notes
DefinitionChEBI: A C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3.
Related reactions
85 records
Compound notes
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