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4-Brombiphenyl

4-Bromobiphenyl

HCID 7101
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Grundinformationen

CAS
92-66-0
Standard-SMILES
Brc1ccc(-c2ccccc2)cc1
InChIKey
PKJBWOWQJHHAHG-UHFFFAOYSA-N
Summenformel
C12H9Br
Durchschnittliche Molmasse
233,1 g/mol
Monoisotopische Masse
231,98876

Überblick

4-bromobiphenyl appears as colorless crystals. Insoluble in water. (NTP, 1992)

Namen und Bezeichner

Bevorzugter Name
4-Bromobiphenyl
IUPAC
1-bromo-4-phenylbenzene
Lokaler Name
4-Brombiphenyl
Englischer Name
4-Bromobiphenyl
Summenformel
C12H9Br
Molmasse
233.1

Namen und Synonyme

4-BROMOBIPHENYL92-66-04-Bromo-1,1'-biphenylp-Bromobiphenyl1-bromo-4-phenylbenzene4-Bromodiphenylp-Bromodiphenyl4-Biphenyl bromide1,1'-Biphenyl, 4-bromo-p-PhenylbromobenzeneBiphenyl, 4-bromo-4-Biphenylyl bromide
Weitere Namen anzeigen
pbb 3The broMine biphenyl1,1’-(biphenyl,-bromo-4-BROMOBIPHENYL PESTANAL, 250 MG4-Br-BPPBB NO 3
p-Biphenylyl bromidep-Phenylphenyl bromide(4-Bromophenyl)benzeneDTXSID4024640OE77OKH5BLNSC-406933DTXCID804640RefChem:98187

Datenbank-Bezeichner

CAS
92-66-0
PubChem CID
7101
DTXSID
DTXSID4024640
ChEMBL
CHEMBL1399688
UNII
OE77OKH5BL
EC Number
202-176-6
Nikkaji
J95.604J

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

XLogP
4,7
Polarare Oberfläche (TPSA)
0 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
0
Frei drehbare Bindungen
1
Schwere Atome
13
Formalladung
0
Komplexität
141

Experimentelle und physikochemische Eigenschaften

PolymersOther Classes -> Halogenated Polyaromatics
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP4.96
Density0.9327 (NTP, 1992) - Less dense than water; will float
SolubilityInsoluble (NTP, 1992)
Flash Point290 °F (NTP, 1992)
Boiling Point590 °F at 760 mmHg (NTP, 1992)
Melting Point196.2 °F (NTP, 1992)
Physical Description · 2 Einträge

4-bromobiphenyl appears as colorless crystals. Insoluble in water. (NTP, 1992)

Colorless solid; [CAMEO] White crystalline solid; [Sigma-Aldrich MSDS]

Collision Cross Section136.7 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs]

Physikochemische Eigenschaften

Schmelzpunkt
82 · 82-86 °C(lit.)
Siedepunkt
310 °C · 310 °C(lit.)
Dichte
0.9327 · 0.9327
Brechungsindex
1.6565 · 1.6565 (estimate)
Flammpunkt
143 °C · 143 °C
storage temp.
Sealed in dry,Room Temperature
Löslichkeit
1 g/10 · dioxane: soluble1g/10 mL, clear, colorless to very faintly yellow
Aggregatzustand
Crystalline Flakes
Farbe
Almost white to slightly yellow
Wasserlöslichkeit
Insoluble
BRN
1907453 · 1907453
Henry's Law Constant
6 · 6.0×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
Stabilität
Stable. Incompatible with oxidizing agents.
InChI
1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKey
PKJBWOWQJHHAHG-UHFFFAOYSA-N
SMILES
Brc1ccc(cc1)-c2ccccc2
CAS Datenbank
92 · 92-66-0(CAS DataBase Reference)
NIST chemische Informationen
1 · 1,1'-Biphenyl, 4-bromo-(92-66-0)
EPA chemische Informationen
4 · 4-Bromobiphenyl (92-66-0)

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 4% (2 of 50) of reports.

Danger

H302 (92%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Regulation (EC) No 178/2002 (amended)

S - indicates a substance that is identified in a final Significant New Use Rule.

REACH registered substance: 4-bromobiphenyl (EC: 202-176-6)

Restricted substance: 4-bromobiphenyl

DOT LabelClass 9
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
Hazards SummaryAn irritant that may cause serious eye injury; Harmful by ingestion; [Sigma-Aldrich MSDS] See Polybrominated biphenyls.
Reactive GroupAryl Halides
Reactivity Profile4-BROMOBIPHENYL may be sensitive to light. This compound can react with oxidizing materials. (NTP, 1992)
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (92%)

Sicherheit und Schutzausrüstung

Fire FightingFires involving this material should be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

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 · 1 Eintrag

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 ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 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 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 171 [Substances (Low to Moderate Hazard)]:
Minimum Risk LevelAcute Oral: 0.01 mg/kg/day (L134)
Personal Protective Equipment (PPE) · 1 Eintrag

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-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)

Toxikologische Informationen

Treatment · 1 Eintrag

EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.

Health EffectsPBB exposure may cause weight loss, skin disorders (such as acne), nervous and immune systems effects, and effects on the liver, kidneys, and thyroid gland. (L628)
Exposure RoutesOral (L628) ; inhalation (L628) ; dermal (L628)
Toxicity Summary · 1 Eintrag

The exact mechanism of toxicty of PBBs varies depending on the specific congener. The predominant interaction is believed to involve the aryl hydrocarbon receptor (AhR). PBBs bind to and activate the AhR, which in turn initiates the transcriptional upregulation of a number of genes, affecting biochemical and endocrine pathways, cell cycle regulation, morphogenesis, oxidative stress response, and various other processes. This results in the numerous toxic responses characteristic of PBBs. Some of the known induced genes include the cytochrome P-450-dependent monooxygenases CYP1A1 and CYP1A2. (L628)

Signs and SymptomsSymptoms of PBB exposure may include nausea, abdominal pain, loss of appetite, joint pain, fatigue, and weakness. (L629)
Carcinogen Classification2A, probably carcinogenic to humans. (L135)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
ridadr
UN 3152 9/PG 2
hs_code
29036990
RTECS-Nr.
DV1750100
risk_code
36/37/38-50/53-41-37/38-22
hazard_code
Xi,N,Xn
safety_code
22-24/25-37/39-26-61-60-39
hazard_class
IRRITANT
packing_group
Ⅲ
Speicherklasse
11 - Combustible Solids
Hazard Classifications
Acute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites · 1 Eintrag

PBBs can be absorbed via oral, inhalation, and dermal routes. Due to their lipophilic nature, PBBs, especially the highly brominated congeners, tend to accumulate in lipid-rich tissues such as the liver, adipose, skin, and breast milk. Certain PBB compounds are metabolized by the microsomal monooxygenase system catalyzed by cytochrome P-450 of the type induced by phenobarbital. The rate of metabolism may depends on the bromine substitution pattern. PBB congeners of low bromine content are transformed into hydroxylated derivatives that are predominately eliminated in the urine. Highly brominated congeners are either retained or excreted unchanged in the feces. (L628)

Verwendung und Herstellung

Uses · 2 Einträge

Used in chemical synthesis; [NTP]

PBBs can be used as flame retardants and may be added to the plastics used to make products like computer monitors, televisions, textiles, and plastic foams to make them difficult to burn. However, the use of PBBs is banned or restricted in most areas due to their toxicity and persistence in the environment. (L628, L629)

General Manufacturing Information1,1'-Biphenyl, 4-bromo-: ACTIVE

Anwendungen

Verwenden4-Bromobiphenyl is used as halogenated hydrocarbon and Intermediates of Liquid Crystals. It is also used in used in the synthesis of 4-biphenylthiolate.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

PotassiuM iodide starch paBiphenylDextrin4-BromanilinTriphenylindium1-(4-bromo-phenyl)-cyclohexanolDihydroxy-4-bromphenylboranp-BrombenzoldiazoniumtetrafluoroboratTRIBUTYLPHENYLTIN1-Brom-4-iodbenzolBENZENEDIAZONIUM,TETRAFLUOROBORATE

Nachgelagerte Produkte

1-(4'-Bromobiphenyl-4-yl)-3-phenylpropenoneBromadiolon4-Hydroxy-3-(3-(4'-brom-4-biphenylyl)-1,2,3,4-tetrahydro-1-naphthyl)cumarin4-Iodbiphenyl4-Biphenylboronic acidN-(4-biphenyl)-(9,9-dimethylfluoren-2--yl)Amine4-Ethynyl-4'-pentyl-1,1'-biphenyl4-(4-BIPHENYLYL)BUTYRIC ACID4,4'-DIPHENYLBENZOPHENONE

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