2-Iodotoluene (HCID 5128)

Overview

1-iodo-2-methylbenzene is an iodoarene that is 2-methylbenzene substituted by an iodo group at position 1. It is a member of toluenes and an iodoarene.

Names & identifiers

Preferred name: 2-Iodotoluene
IUPAC: 1-iodo-2-methylbenzene
English name: 2-Iodotoluene
Molecular formula: C7H7I
Molecular weight: 218.04

Names & synonyms

2-Iodotoluene1-Iodo-2-methylbenzene615-37-2O-IODOTOLUENEo-Tolyl iodideBenzene, 1-iodo-2-methyl-Toluene, o-iodo-o-Methyliodobenzene2-methyliodobenzene2-methylphenyl iodideNSC-3774DTXSID0060646

Show more names

2-lodotoluene2-IodotoLToluene,o-iodo-2-Iodotoluene98%O iodine toluene2-Iodotoluene 98%

CHEBI:398138OK4H85T07RefChem:855274DTXCID5043055210-422-92-iodo-toluene1-iodo-2-methyl-benzeneIodotoluene

Database identifiers

CAS: 615-37-2
PubChem CID: 5128
DTXSID: DTXSID0060646
ChEBI: CHEBI:39813
UNII: 8OK4H85T07
EC Number: 210-422-9
Nikkaji: J31.751I

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 70.8

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Monoaromatics

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physical DescriptionClear dark brown liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 11.27 °C · 11.27°C (estimate)
Boiling point: 211 °C · 211 °C(lit.)
Density: 1.713 g/mL · 1.713 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.608(lit.)
Flash point: 194 °F · 194 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Liquid
Specific Gravity: 1.713 · 1.713
color: Clear yellow to orange
Sensitive: Light Sensitive
BRN: 1634294 · 1634294
InChI: 1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
InChIKey: RINOYHWVBUKAQE-UHFFFAOYSA-N
SMILES: Cc1ccccc1I
CAS DataBase Reference: 615 · 615-37-2(CAS DataBase Reference)
FDA UNII: 8 OK4H85T07 · 8OK4H85T07
NIST Chemistry Reference: 1 · Benzene, 1-iodo-2-methyl-(615-37-2)
EPA Substance Registry System: 1 · Benzene, 1-iodo-2-methyl- (615-37-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 305 · P305+P351+P338
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37-36/37/39-27
RIDADR: 2810 · UN 2810
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29036990 · 29036990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 53 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: No longer Valid Update: 01-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29490

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See 4-Chlorotoluene and o-Chlorotoluene.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 2810
hs_code: 29036990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37-36/37/39-27
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
REACH Registrations: Inactive
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-iodo-2-methyl-: ACTIVE

Applications

Usessuzuki reaction

Uses2-Iodotoluene is used as a reagent in the synthesis of aryl substituted quinones as β-secretase inhibitors.

Upstream & downstream products

Upstream raw materials

3-Iodotoluene

Downstream products

2-METHYLSTYRENE 2-Iodobenzoic acid 2-Bromotoluene O-TOLUAMIDE 2-ETHYNYLTOLUENE 97 (2-METHYLPHENOXY)ACETIC ACID 2-METHYLPHENYLBORONIC ACID, PINACOL ESTER N,N,2-Trimethylbenzenamine 2-Iodobenzyl bromide Di-o-tolylguanidine

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Additional notes

DefinitionChEBI: An iodoarene that is 2-methylbenzene substituted by an iodo group at position 1.

Related reactions

109 records

New reaction record

HRID 6788As reactantuspto-grants-2006_08

HRID 15234As reactantuspto-grants-2010_06

HRID 105891As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 110138As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 178987As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 190272As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 199555As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 200176As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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Basic information