1-Bromo-4-iodobenzene (HCID 11522)

Names & identifiers

Preferred name: 1-Bromo-4-iodobenzene
IUPAC: 1-bromo-4-iodobenzene
English name: 1-Bromo-4-iodobenzene
Molecular formula: C6H4BrI
Molecular weight: 282.9

Names & synonyms

1-Bromo-4-iodobenzeneBenzene, 1-bromo-4-iodo-4-bromo-1-iodobenzene4-iodo-1-bromobenzene4-iodobromobenzene4-bromophenyl iodideR9LDG2XS7CNSC 8033EINECS 209-662-7NSC-8033AI3-09032DTXSID5060433

Show more names

4-BROMOIODOBENZENEP-BROMOIODOBENZENE1,4-bromoiodobenzene4-BroMoiodobenp-Bromiodobenzenep-Iodobromobenzene4- Bromiodobenzene1-Brom-4-iodbenzol1-BROMO-IODOBENZENE

pBromoiodobenzenepIodobromobenzenepBromophenyl iodideBenzene, 1bromo4iodoRefChem:75132DTXCID6042496InChI=1/C6H4BrI/c7-5-1-3-6(8)4-2-5/h1-4UCCUXODGPMAHRL-UHFFFAOYSA-N

Database identifiers

CAS: 589-87-7
PubChem CID: 11522
DTXSID: DTXSID5060433
UNII: R9LDG2XS7C
EC Number: 209-662-7
Nikkaji: J94.975B

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 66.9

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Monoaromatics

SpringerMaterials PropertiesFusion temperature

Vapor Pressure0.02 [mmHg]

Physical DescriptionLight brown crystalline powder; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 89 · 89-91 °C(lit.)
Boiling point: 120 · 120-122 °C14 mm Hg(lit.)
Density: 2.2236 · 2.2236 (rough estimate)
refractive index: 1.6618 · 1.6618 (estimate)
Flash point: 120 · 120-122°C/14mm
storage temp.: 30 °C · Store below +30°C.
solubility: 0.008 g/l · 0.008g/l
form: Crystalline Powder, Crystals or Needles
color: White to brown
Water Solubility: Insoluble in water.
Sensitive: Light Sensitive
BRN: 1904545 · 1904545
Henry's Law Constant: 1.5 · 1.5×10-2 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: 1S/C6H4BrI/c7-5-1-3-6(8)4-2-5/h1-4H
InChIKey: UCCUXODGPMAHRL-UHFFFAOYSA-N
SMILES: Brc1ccc(I)cc1
CAS DataBase Reference: 589 · 589-87-7(CAS DataBase Reference)
FDA UNII: 9 LDG2XS7C · R9LDG2XS7C
NIST Chemistry Reference: 1 · Benzene, 1-bromo-4-iodo-(589-87-7)
EPA Substance Registry System: 1 · Benzene, 1-bromo-4-iodo- (589-87-7)
UNSPSC Code: 12352101 · 12352101
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 302 · P302+P352-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
Hazard Note: Harmful/Light Sensitive
TSCA: TSCA listed
HazardClass: IRRITANT, LIGHT SENSITIVE, IRRITANT-HARMFUL
HS Code: 29036990 · 29036990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, 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 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (98.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29036990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Harmful/Light Sensitive
safety_code: 26-36-37/39
hazard_class: IRRITANT, LIGHT SENSITIVE, IRRITANT-HARMFUL
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-bromo-4-iodo-: ACTIVE

Applications · 4 items

Uses1. 1-Bromo-4-iodobenzene is used for organic synthesis. 2. Used as substrate for copper-free Sonogashira coupling reaction in aqueous acetone. 3. For the synthesis of β,β-dibromostyrene.

Usessuzuki reaction

Uses1-Bromo-4-iodobenzene has been employed:as reagent for in situ desilylation and coupling of silylated alkynesas starting reagent in the total syntheses of ent-conduramine A and ent-7-deoxypancratistatin (alkaloids)as substrate in copper-free Sonogashira coupling in aqueous acetone in synthesis of β,β,dibromostyrenes

General DescriptionVapour pressure as a function of temperature for 1-bromo-4-iodobenzene has been studied using a diaphragm manometer and torsion mass-loss effusion.

Upstream & downstream products

Downstream products

4-Bromophenoxybenzene (E)-Methyl 3-(4-bromophenyl)acrylate 4-Bromobenzaldehyde 1-(4-Bromophenyl)-naphthlene 4-(Naphthalen-2-yl)phenylboronic acid 4-Bromobenzenesulfonic acid monohydrate 1-Bromo-4-propylbenzene 2-(4-bromophenyl)-1,3,4-oxadiazole (9-(4-Bromophenyl))-9H-carbazole 1 4-Bis(diphenylamino)benzene 4-Bromodiphenylmethane Methyl 4'-bromo[1,1'-biphenyl]-4-carboxylate

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]

INTATRADE GmbH+49 3493/605464 · [email protected]

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

Related reactions

293 records

New reaction record

HRID 435As reactant750 AstraZeneca ELN dataset

HRID 436As reactant750 AstraZeneca ELN dataset

HRID 644As reactant750 AstraZeneca ELN dataset

HRID 652As reactant750 AstraZeneca ELN dataset

HRID 7334As reactantuspto-grants-2006_08

HRID 12928As reactantuspto-grants-2010_06

HRID 31958As reactantuspto-grants-2008_09

HRID 41700As reactantuspto-grants-2013_09

Linked notes

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Basic information