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HCID 5963作成日：2026年10月27日

ベンジルトリメチルアンモニウムクロリド

ベンジルトリメチルアンモニウムクロリド · トリメチルベンジルアミニウム·クロリド · ベンジルトリメチルアミニウム·クロリド · N,N,N-トリメチルベンゼンメタンアミニウム·クロリド · ベンジルトリメチルアンモニウム·クロリド · ベンジル(トリメチル)アンモニウム=クロリド · N,N-ジメチル-N-ベンジルメタンアミニウム·クロリド · 塩化ベンジルトリメチルアンモニウム

https://huagongshe.com/ja/chemical/5963

ベンジルトリメチルアンモニウムクロリド の分子構造式

識別子と物理属性

CAS No.56-93-9
分子式C10H16N.Cl
平均分子量185.69 g/mol
単同位体質量185.09712719 g/mol
SMILESC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIKeyKXHPPCXNWTUNSB-UHFFFAOYSA-M
PubChem CID5963
ChEMBLCHEMBL1372143
EC No.200-300-3
DTXSIDDTXSID8024600
現地名ベンジルトリメチルアンモニウムクロリド

化学・物理的性質

極性表面積0
水素結合供与体数0
水素結合受容体数1
回転可能結合数2
重原子数12
形式電荷0
複雑度107
物質分類Nitrogen Compounds -> Quaternary Amines
LogP（分配係数）log Kow = -2.17
臭いMild almond odorほのかなアーモンドのような香り
密度1.07 at 68 °F (USCG, 1999) - Denser than waterwill sink1.07 @ 20 °C/20 °CProperties of 60% solnwt/gal /bulk density/: 8.90 lbFP: less than -50 °C1.08 g/mL at 25 °C
Color/FormCRYSTALLIZED FROM ACETONEColorless crystalsLight yellow, liquid (@ 15 °C and 1 atm)
溶解度greater than or equal to 100 mg/mL at 65.3 °F (NTP, 1992)VERY SOL IN WATER, SOL IN HOT ACETONEReadily sol in ethanol, butanol, and waterslightly sol in butyl phthalate and tributyl phosphate>27.9 [ug/mL] (The mean of the results at pH 7.4)800g/リットル800g/L
沸点greater than 275 °F at 760 mmHg (decomposes) (NTP, 1992)>135 °C (Some decomp)305.52°C (rough estimate)
DecompositionWhen heated to decomposition it emits very toxic fumes of /hydrogen chloride and nitrogen oxides/.
融点469 °F (NTP, 1992)243 °C239 °C (dec.) (lit.)
蒸気圧0.00000022 [mmHg]<0.0001 hPa (20 °C)
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionBenzyltrimethylammonium chloride appears as light yellow liquid with a mild almond odor. May float or sink in water. (USCG, 1999)Colorless solid[HSDB] Light yellow liquid[CAMEO] Off-white to yellow powder, soluble in water[MSDSonline]
屈折率n20/D 1.479
引火点<50° (for 61%sol), d: 1.07 at 20°/20° (61% sol)
貯蔵条件Store below +30°C.
外観・状態結晶性粉末またはチャンク
色ホワイトからアイボリー
pH6-8 (100g/l, H2O, 20℃)
BRN3917255
ヘンリー定数2.9×108 mol/(m3Pa) at 25℃, HSDB (2015)
安定性安定。吸湿性。強力な酸化剤とは相容れない。
InChI1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H31H/q+1/p-1
InChIKeyKXHPPCXNWTUNSB-UHFFFAOYSA-M
SMILES[Cl-].C[N+](C)(C)Cc1ccccc1
CAS データベース56-93-9(CAS DataBase Reference)
EPAの化学物質情報Benzyltrimethylammonium chloride (56-93-9)

化学的特性

white to light yellow crystal powde

安全性と法規制

GHS 分類This chemical does not meet GHS hazard criteria for 1.5% (5 of 339) of reports.DangerH301+H311 (36.3%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oralacute toxicity, dermal]P203, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P317, P318, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 339 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
規制情報Chemical: Benzenemethanaminium, N,N,N-trimethyl-, chloride (1:1)Benzenemethanaminium, N,N,N-trimethyl-, chloride (1:1) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanaminium, N,N,N-trimethyl-, chloride (1:1) are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 08-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/13489Benzyltrimethylammonium chloride: Does not have an individual approval but may be used under an appropriate group standard
火災危険Special Hazards of Combustion Products: Toxic oxides of nitrogen and hydrochloric acid fumes may form in fire. (USCG, 1999)
健康有害性Ingestion causes gastrointestinal disturbances. Contact with liquid irritates eyes and may irritate skin. (USCG, 1999)
有害性の概要A skin and eye irritant[HSDB] Harmful if swallowedA skin, eye, and respiratory tract irritant[MSDSonline]
反応性グループNon-Redox-Active Inorganic Compounds
Reactivity ProfileBENZYLTRIMETHYLAMMONIUM CHLORIDE can react with oxidizing materials (NTP, 1992). Toxic oxides of nitrogen and hydrochloric acid fumes may form in fire (USCG, 1999).
Air and Water ReactionsWater soluble.
Toxic Combustion ProductsPoisonous gases may be produced in fire.

用途

用途

有機合成反応触媒、四級アンモニウム陽イオン活性剤

使用

Benzyltrimethylammonium chloride are Ccommercially important catalyst. Used in antistatic agent, detergent Sanitisers, softner for textiles and paper products, phase transfer catalyst.

一般的な説明

Light yellow liquid with a mild almond odor. May float or sink in water.

製法・合成法

純化方法

A 60% aqueous solution of the salt is evaporated to dryness under a vacuum on a steam bath, and then left in a vacuum desiccator containing a suitable drying agent. The solid residue is dissolved in a small volume of boiling absolute EtOH and precipitated by adding an equal volume of diethyl ether with cooling. After washing, the precipitate is dried under a vacuum [Karusch J Am Chem Soc 73 1246 1951]. [Beilstein 12 IV 2162.]

Hazard Classes and CategoriesAcute Tox. 3 (90.9%)Acute toxicity (Oral) - Category 3
Skin, Eye, and Respiratory IrritationsLiquid irritating to skin and eyes.
消火Fire Extinguishing Agents Not to Be Used: Water may be ineffective on fire. (USCG, 1999)
応急処置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.
消火手順Wear goggles and self-contained breathing apparatus. Extinguish with dry chemical, foam or carbon dioxide. Water may be ineffective on fire.
非火災時の漏出対応SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a strong 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.
処分方法SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Preventive MeasuresSRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit 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.
Personal Protective Equipment (PPE)Goggles and rubber gloves (USCG, 1999)
環境中動態TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 900(SRC), determined from a log Kow of -2.17(2) and a regression-derived equation(3), indicates that trimethylbenzylammonium chloride is expected to have low mobility in soil(SRC). Volatilization of trimethylbenzylammonium chloride from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 3.4X10-14 atm-cu m/mole(SRC), using a fragment constant estimation method(4). Trimethylbenzylammonium chloride is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.2X10-7 mm Hg(SRC), determined from a fragment constant method(5). Studies on the influence of chemical structure on quaternary ammonium compound (QACs) biodegradability suggest that alkyltrimethylammonium QACs will be most rapidly degraded followed by alkyldimethylbenzylammonium and alkylpyridinium QACs, although at high concentrations it may be toxic to the microbial population(6).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 900(SRC), determined from a log Kow of -2.17(2) and a regression-derived equation(3), indicates that trimethylbenzylammonium chloride is expected to adsorb to suspended solids and sediment in water(SRC). By analogy to other alkyldimethylbenzyl quaternary ammonium compounds, trimethylbenzylammonium chloride is expected to strongly adsorb to sediment and suspended organic matter(8). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 3.4X10-14 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Trimethylbenzylammonium chloride will not volatilize from water to the atmosphere(9,SRC) because it completely dissociates. According to a classification scheme(5), a BCF of <0.2(7), and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low. If released to water, trimethylbenzylammonium chloride will completely dissociate(SRC) since it is an ionic compound. By analogy to other alkyldimethylbenzyl quaternary ammonium compounds, trimethylbenzylammonium chloride may biodegrade in aquatic systems at low concentrations(8).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), trimethylbenzylammonium chloride, which has an estimated vapor pressure of 2.2X10-7 mm Hg at 25 °C(SRC), using a fragment onstant estimation method(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase trimethylbenzylammonium chloride 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 1 day(SRC), calculated from its rate constant of 1.7X10-13 cu cm/molecule-sec at 25 °C(3) determined using a structure estimation method(3). Particulate-phase trimethylbenzylammonium chloride may be removed from the air by wet and dry deposition(SRC).
Ongoing Test StatusThe following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=56-93-9]
Soil Adsorption/MobilityThe Koc of trimethylbenzylammonium chloride is estimated as 900(SRC), using a log Kow of -2.17(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that trimethylbenzylammonium chloride is expected to have low mobility in soil. Quaternary ammonium compounds (QACs) are strongly adsorbed by a wide variety of materials, and alkyldimethylbenzylammonium QACs are known to adsorb strongly to sewage sludge(4).
Human Toxicity ExcerptsLiquid irritating to skin and eyes.
Artificial Pollution SourcesTrimethylbenzylammonium chloride's production and use as a solvent for cellulose, a gelling inhibitor in polyester resins and as an intermediate(1) and as a phase-transfer catalyst(2) may result in its release to the environment through various waste streams(SRC).
Environmental BiodegradationAt an initial concentration of 100 mg/L, trimethylbenzylammonium chloride did not biodegrade when incubated with activated sludge for ten days(1), although at high concentrations it may be toxic to the microbial population(2). Studies on the influence of chemical structure on quaternary ammonium compound (QACs) biodegradability suggest that alkyltrimethylammonium QACs will be most rapidly degraded followed by alkyldimethylbenzylammonium and alkylpyridinium QACsfew, if any, of the QACs should be regarded as persistent(2). The acclimation of the microbial community may profoundly influence the biodegradability of alkyldimethylbenzylammonium QACs(2).
Environmental BioconcentrationA BCF of <0.2 was measured for trimethylbenzylammonium(1). According to a classification scheme(2), this BCF suggests the potential for bioconcentration in aquatic organisms is low.
Volatilization from Water/SoilThe Henry's Law constant for trimethylbenzylammonium chloride is estimated as 3.4X10-14 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that trimethylbenzylammonium chloride is expected to be essentially nonvolatile from water surfaces(2). Trimethylbenzylammonium chloride's Henry's Law constant(1) indicates that volatilization from moist soil surfaces will not occur(SRC). Trimethylbenzylammonium chloride is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.2X10-7 mm Hg(SRC), determined from a fragment constant method(3).
Non-Human Toxicity ExcerptsEFFECTS OF BENZYLTRIMETHYLAMMONIUM CHLORIDE ON BLOOD PRESSURE IN DOGS WAS STUDIED. IT WAS A MUSCARINIC VASODEPRESSOR.IT WAS APPROX 1/4 TO 1/2 AS ACTIVE AS ACETYLCHOLINE CHLORIDE AS DEPRESSOR AGENT IN DOG & APPROX 4-15 TIMES AS ACTIVE IN ABILITY TO INDUCE SALIVA FORMATION. HIGHER DOSES DEMONSTRATED ANTICHOLINERGIC ACTIVITY & INHIBITION MAY BE NONCOMPETITIVE TYPE.BENZYLTRIMETHYLAMMONIUM BROMIDE BLOCKED RESPONSES TO ACTYLCHOLINE, NICOTINE & POTASSIUM CHLORIDE IN FROG RECTUS ABDOMINIS PREPN. IT CAUSED INHIBITION OF RABBIT SCIATIC NERVE GASTROCNEMIUS MUSCLE PREPN.
Environmental Abiotic DegradationThe rate constant for the vapor-phase reaction of trimethylbenzylammonium chloride with photochemically-produced hydroxyl radicals has been estimated as 1.7X10-13 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 1 day at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1).
Probable Routes of Human ExposureNIOSH (NOES Survey 1981-1983) has statistically estimated that 3,635 workers (2,606 of these are female) are potentially exposed to trimethylbenzylammonium chloride in the US(1). Occupational exposure to trimethylbenzylammonium chloride may occur through dermal contact with this compound at workplaces where trimethylbenzylammonium chloride is produced or used(SRC).
Environmental Fate/Exposure SummaryTrimethylbenzylammonium chloride's production and use as a solvent for cellulose, a gelling inhibitor in polyester resins and as an intermediate and as a phase-transfer catalyst may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 2.2X10-7 mm Hg at 25 °C indicates trimethylbenzylammonium chloride will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase trimethylbenzylammonium chloride will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicalsthe half-life for this reaction in air is estimated to be 1 day. Particulate-phase trimethylbenzylammonium chloride will be removed from the atmosphere by wet and dry deposition. If released to soil, trimethylbenzylammonium chloride is expected to have low mobility based upon an estimated Koc of 900. By analogy to other alkyldimethylbenzyl quaternary ammonium compounds, trimethylbenzylammonium chloride is expected to strongly adsorb to sediment and suspended organic matter. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 3.4X10-14 atm-cu m/mole. If released into water, trimethylbenzylammonium chloride is expected to adsorb to suspended solids and sediment in water based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. Studies on the influence of chemical structure on quaternary ammonium compound (QACs) biodegradability suggest that alkyltrimethylammonium QACs will be most rapidly degraded followed by alkyldimethylbenzylammonium and alkylpyridinium QACs, although at high concentrations it may be toxic to the microbial population. A BCF of <0.2 suggests bioconcentration in aquatic organisms is low. Occupational exposure to trimethylbenzylammonium chloride may occur through inhalation and dermal contact with this compound at workplaces where trimethylbenzylammonium chloride is produced or used. (SRC)
F3
水環境危害等級（WGK）3
TSCA 収載状態TSCA listed
RTECS 番号BO8400000
輸送番号（UN）UN 2811 6.1/PG 3
毒性LD50 orally in Rabbit: 500 mg/kg
税関コード29239000
危険文句（R）22-36/38-36
化審法(3)-2694
安衛法変異原性物質
危険表示Xn
安全措置（S）26-37/39
危険等級6.1Acute Tox. 3 DermalAcute Tox. 3 OralAcute Tox. 4 InhalationAquatic Chronic 3Muta. 2
包装等級III
貯蔵分類6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
有害物質データ56-93-9(Hazardous Substances Data)