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HCID 12099Erstellt: 27. Oktober 2026

α-Brom-m-xylol

1-(BROMOMETHYL)-3-METHYLBENZENE · bromo-xylene · M-XYLYL BROMIDE · A-BROMO-M-XYLENE · à-bromo-m-xylene · α-bromo-m-xylene · ?-bromo-m-xylene · alpha-bromo-m-xylen

https://huagongshe.com/de/chemical/12099

Molekülstruktur von α-Brom-m-xylol

Identifikatoren & physikalische Daten

CAS No.620-13-3
SummenformelC8H9Br
Durchschnittliche Molmasse185,06 g/mol
Monoisotopische Masse183,98876239 g/mol
SMILESCc1cccc(CBr)c1
InChIKeyFWLWTILKTABGKQ-UHFFFAOYSA-N
PubChem CID12099
EC No.210-625-2
DTXSIDDTXSID1060716
Lokaler Nameα-Brom-m-xylol

Chemische & physikalische Eigenschaften

XLogP3
Polarare Oberfläche (TPSA)0
H-Brücken-Donoren0
H-Brücken-Akzeptoren0
Frei drehbare Bindungen1
Schwere Atome9
Formalladung0
Komplexität80,6
StoffklassenOther Classes -> Halogenated Monoaromatics
SpringerMaterials PropertiesOptical coefficient
Dichte1.3711 g/cu cm at 23 °C1.37 g/mL at 25 °C(lit.)
Color/FormLiquid
LöslichkeitInsoluble in waterPractically insoluble in waterSoluble in organic solventsVery soluble in ethanol and ethyl etherChloroform (Sparingly), Methanol (Slightly)practically insoluble
Flammpunkt82 °C (180 °F) - closed cup
Siedepunkt212.5 °CBP: 212-215 °C with slight decomposition185 °C340 mm Hg(lit.)
DecompositionHazardous decomposition products formed under fire conditions. - Carbon oxides, Hydrogen bromide gas
Dampfdruck0.19 [mmHg]
BrechungsindexIndex of refraction: 1.5660 at 20 °C/Dn20/D 1.566(lit.)
Physical DescriptionLiquid[Merck Index]
Stability/Shelf LifeStable under recommended storage conditions.
Schmelzpunkt-20.49°C (estimate)
Lagerbedingungenunder inert gas (nitrogen or Argon) at 2-8°C
AggregatzustandLiquid
FarbeClear colorless to light yellow
Merck14,10090
BRN2076425
Henry-Konstante1.3×10-2 mol/(m3Pa) at 25℃, HSDB (2015)
InChI1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3
InChIKeyFWLWTILKTABGKQ-UHFFFAOYSA-N
SMILESCc1cccc(CBr)c1
CAS Datenbank620-13-3(CAS DataBase Reference)
NIST chemische Informationen1-Bromomethyl-3-methylbenzene(620-13-3)
EPA chemische InformationenBenzene, 1-(bromomethyl)-3-methyl- (620-13-3)

Sicherheit & Vorschriften

GHS-EinstufungDangerH302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische InformationenChemical: Benzene, 1-(bromomethyl)-3-methyl-Benzene, 1-(bromomethyl)-3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Weitere SicherheitsinformationenEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
BrandpotenzialCombustileModerate, when exposed to heat or flame.
GefahrenübersichtPowerful lachrymator[Merck Index] Toxic by inhalation and ingestionStrong irritant[Hawley] Causes burnsToxic by inhalationInhalation can cause chemical pneumonitis[MSDSonline]
Toxic Combustion ProductsHazardous decomposition products formed under fire conditions. - Carbon oxides, Hydrogen bromide gas
Hazard Classes and CategoriesAcute Tox. 4 (87.2%)
Shipment Methods and RegulationsNo person may /transport,/ offer or accept a hazardous material for transportation in commerce unless that person is registered in conformance ... and the hazardous material is properly classed, described, packaged, marked, labeled, and in condition for shipment as required or authorized by ... /the hazardous materials regulations (49 CFR 171-177)./The International Air Transport Association (IATA) Dangerous Goods Regulations are published by the IATA Dangerous Goods Board pursuant to IATA Resolutions 618 and 619 and constitute a manual of industry carrier regulations to be followed by all IATA Member airlines when transporting hazardous materials.
The International Maritime Dangerous Goods Code lays down basic principles for transporting hazardous chemicals. Detailed recommendations for individual substances and a number of recommendations for good practice are included in the classes dealing with such substances. A general index of technical names has also been compiled. This index should always be consulted when attempting to locate the appropriate procedures to be used when shipping any substance or article.
Shipping Name/ Number DOT/UN/NA/IMOUN 1701Xylyl bromide, liquidUN 3417Xylyl bromide, solidIMO 6.1
Skin, Eye, and Respiratory IrritationsStrong irritant to eyes and skin.
Hazardous Reactivities and IncompatibilitiesAlcohols, Bases, Amines, Oxidizing agents
BrandbekämpfungsverfahrenWear self contained breathing apparatus for fire fighting if necessary.For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large fires, apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or spraysolid streams of water may be ineffective. Cool all affected containers with flooding quantities of water.If material on fire or involved in fire: Use water in flooding quantities as fog. Use "alcohol" foam, dry chemical or carbon dioxide. Cool all affected containers with flooding quantities of water. Use water spray to knock-down vapors. /Xylyl bromide, liquidXylyl bromide, solid/Personnel protection: ... Wear positive pressure self-contained breathing apparatus when fighting fires involving this material. /Xylyl bromide, liquid
ReinigungsverfahrenUse personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapors accumulating to form explosive concentrations. Vapors can accumulate in low areas.Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and place in container for disposal according to local regulations. Keep in suitable, closed containers for disposal.Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
EntsorgungsverfahrenSRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air qualitypotential migration in soil or watereffects on animal and plant lifeand conformance with environmental and public health regulations.This combustible material may be burned in a chemical incinerator equipped with an afterburner and scrubber. Offer surplus and non-recyclable solutions to a licensed disposal company.
Preventive MeasuresSRP: The scientific literature for the use of contact lenses by industrial workers is inconsistent. The benefits or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.Avoid contact with skin and eyes. Avoid inhalation of vapor or mist. Keep away from sources of ignition - No smoking. Take measures to prevent the buildup of electrostatic charge.If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Use water spray to knock-down vapors. /Xylyl bromide, liquidXylyl bromide, solid/Personnel protection: Avoid breathing vapors. Keep upwind. ... Avoid bodily contact with the material. ... Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water. ... If contact with the material anticipated, wear appropriate chemical protective clothing. /Xylyl bromide, liquidHandle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.
Personal Protective Equipment (PPE)Hand protection: Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands.Skin and body protection: Complete suit protecting against chemicals, The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace.Eye protection: Tightly fitting safety goggles. Faceshield (8-inch minimum). Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).Respiratory protection: Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).Personnel protection: ... Wear positive pressure self-contained breathing apparatus. ... Wear appropriate chemical protective gloves, boots, and googles. /Xylyl bromide, liquidXylyl bromide, solid/
TreatmentEYES: 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.
Gesundheitliche AuswirkungenStrong lachrymator. Strong irritant to eyes, skin and soft tissues. Highly toxic if inhaled, swallowed or absorbed through skin.
UmweltverhaltenTERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 710(SRC), determined from a structure estimation method(2), indicates that m-xylyl bromide is expected to have moderate mobility in soil(SRC). Volatilization of m-xylyl bromide from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 7.6X10-5 atm-cu m/mole(SRC), using a fragment constant estimation method(3). m-xylyl bromide is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.15 mm Hg at 25 °C(SRC), determined from a fragment constant method(2). However, based on hydrolysis half-lives of 3.4 hours and 4.3 minutes for the o- and p-isomers, respectively(4), adsorption, volatilization, bioconcentration, and biodegradation are not expected to be important environmental fate processes in moist soil(SRC).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 710(SRC), determined from a structure estimation method(2), indicates that m-xylyl bromide is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 7.6X10-4 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 6 hrs and 6 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 85(SRC), from an estimated log Kow of 3.43(2) and a regression-derived equation(2), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). However, based on hydrolysis half-lives of 3.4 hours and 4.3 minutes for the o- and p-isomers, respectively(6), adsorption, volatilization, bioconcentration, and biodegradation are not expected to be important environmental fate processes in water(SRC).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), m-xylyl bromide, which has an estimated vapor pressure of 0.15 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase m-xylyl bromide is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC)the half-life for this reaction in air is estimated to be 4.3 days(SRC), calculated from its rate constant of 3.7X10-12 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(2). m-Xylyl bromide does not contain chromophores that absorb at wavelengths >290 nm(4) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).
Unerwünschte WirkungenDermatotoxin - Skin burns.
ExpositionspfadeOral (L626)inhalation (L626)dermal (L626)
ToxizitätsübersichtOrganobromide compounds such as m-Xylyl bromide are strong alkylating agents. Consequently they can readily modify free thiols (cysteines) and methionine residues of the surfaces of proteins leading to the disruption of enzyme, transporter or membrane functions. One of the most probable protein targets is the TRPA1 ion channel that is expressed in sensory nerves (trigeminal nerve) of the eyes, nose, mouth and lungs.
Signs and SymptomsCauses severe eye and skin burns. Irritating to eyes, skin, and respiratory system. Acute exposure (ingestion or inhalation) can lead to coma, nausea, vomiting, and metabolic acidosis may occur.
Soil Adsorption/MobilityUsing a structure estimation method based on molecular connectivity indices(1), the Koc of m-xylyl bromide can be estimated to be 710(SRC). According to a classification scheme(2), this estimated Koc value suggests that m-xylyl bromide is expected to have moderate mobility in soil. However, based on hydrolysis half-lives of 3.4 hours and 4.3 minutes for the o- and p-isomers, respectively(3), adsorption is not likely to be important due to rapid hydrolysis of m-xylyl bromide(SRC).
Human Toxicity Excerpts/OTHER TOXICITY INFORMATION/ Toxic by inhalation and ingestion./OTHER TOXICITY INFORMATION/ Powerful lacrimator./OTHER TOXICITY INFORMATION/... Strongly lacrimatory. /Xylyl bromides/
Artificial Pollution Sourcesm-Xylyl bromide's production and presense in a in mixture with the o- and p-isomers in organic synthesis(1) may result in its release to the environment through various waste streams. Its use in mixture with o- and p-isomers as a tear gas will result in its direct release to the environment(SRC).
Carcinogen ClassificationNo indication of carcinogenicity (not listed by IARC). (L135)
Environmental BioconcentrationAn estimated BCF of 85 was calculated in fish for m-xylyl bromide(SRC), using an estimated log Kow of 3.43(1) and a regression-derived equation(1). According to a classification scheme(2), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). However, based on hydrolysis half-lives of 3.4 hours and 4.3 minutes for the o- and p-isomers, respectively(3), bioconcentration is not likely to be important due to rapid hydrolysis of m-xylyl bromide(SRC).
Wassergefährdungsklasse (WGK)3
TSCA-Inventar-StatusTSCA listed
UN-TransportnummerUN 1701 6.1/PG 2
Zollcode29039990
RTECS-Nr.CY9039200
R-Sätze (R)20/22-34-20/21/22
GefahrensymboleC
hazard_noteCorrosive
Sicherheitshinweise (S)26-27-36/37/39-45-7/9
Gefahrenklasse6.1Acute Tox. 4 OralSkin Corr. 1B
VerpackungsgruppeII
Lagerklasse6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Gefahrstoffdaten620-13-3(Hazardous Substances Data)