2-메틸-4-메톡시아닐린

2-Methyl-4-methoxyaniline

HCID 178742023

기본 정보

CAS
98820-85-0
표준 SMILES
COc1ccc(N)c(C)c1
InChIKey
CDGNLUSBENXDGG-UHFFFAOYSA-N
분자식
CH3C6H3(NH2)OCH3
평균 분자량
137.18 g/mol

개요

Crystals or brick red liquid. (NTP, 1992)

이름 및 식별자

우선 이름
2-Methyl-4-methoxyaniline
IUPAC
4-methoxy-2-methylaniline
현지명
2-메틸-4-메톡시아닐린
영어명
2-Methyl-4-methoxyaniline
분자식
C8H11NO
분자량
137.18

이름 및 동의어

2-Methyl-4-methoxyaniline2-cresidineRefChem:8003574-Methoxy-2-methylaniline102-50-1m-Cresidine2-Methyl-p-anisidineBenzenamine, 4-methoxy-2-methyl-4-Methoxy-o-toluidine2-methyl-4-methoxybenzenaminemeta-Cresidine4-Amino-3-methylanisole
이름 더 보기
2-메틸-4-메톡시아닐린diethyl (R)-(1-aminoethyl)phosphonate hydrochloride
p-Anisidine, 2-methyl-6-AMINO-3-METHOXYTOLUENE4-METHOXY-2-METHYLBENZENAMINE4-methoxy-2-methyl-anilineNCI-C029931-Amino-4-methoxy-2-methylbenzeneMFCD000077354-METHOXY-2-METHYL-PHENYLAMINE

데이터베이스 식별자

CAS
98820-85-0
ChEMBL
CHEMBL1361784
ChEBI
CHEBI:82430
UNII
F0E8Y56GUK
EC Number
203-036-7
Nikkaji
J33.857E

물성

구조 계산 물성

XLogP
1.2
극성 표면적
35.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
1
무거운 원자 수
10

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Amines, Aromatic
LogP · 2건

log Kow = 1.23

1.23

Density · 2건

1.065 (NTP, 1992) - Denser than water; will sink

1.065 @ 25 °C

Color/FormCrystals from ligroin
Solubility · 2건

less than 1 mg/mL at 70.7 °F (NTP, 1992)

Very soluble in ethanol

Flash Point · 2건

greater than 230 °F (NTP, 1992)

Flash Point > 230 °F

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (89.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

DOT LabelPoison
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: This compound is a local irritant. When heated to decomposition it emits toxic fumes of NOx. This compound is an experimental animal carcinogen. (NTP, 1992)
Hazards SummaryAn irritant; [CAMEO] An irritant; Can be absorbed through skin; Associated with tumors of urinary tract and liver in high-dose animal studies; [MSDSonline] See p-Cresidine.
Reactive GroupAmines, Aromatic
Reactivity Profile · 1건

M-CRESIDINE neutralizes acids in weakly exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. May generate hydrogen, a flammable gas, in combination with strong reducing agents such as hydrides. Reacts with oxidizing agents (NTP, 1992).

안전 및 보호

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

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.

Storage ConditionsYou should protect this chemical from exposure to light. Keep the container tightly closed under an inert atmosphere, and store under refrigerated temperatures.
Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% 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.

Disposal Methods · 1건

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.

Isolation and EvacuationExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 110(SRC), determined from a log Kow of 1.23(2) and a regression-derived equation(3), indicates that m-cresidine is expected to have high mobility in soil(SRC). However, anilines (aromatic amines) are expected to bind strongly to humus or organic matter in soils due to the high reactivity of the aromatic amino group(4,5), suggesting that mobility may be much lower in some soils(SRC). Volatilization of m-cresidine from moist soil surfaces may be an important fate process(SRC) given an estimated Henry's Law constant of 1.2X10-7 atm-cu m/mole(SRC), using a fragment constant estimation method(6). m-Cresidine is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.025 mm Hg(SRC), determined from a fragment constant method(7). Based on data for p-cresidine, a structural analog; m-cresidine is not expected to readily biodegrade in soil(SRC). For example, p-cresidine, present at 100 mg/l, reached 0.7% of its theoretical BOD in 2 weeks, using an activated sludge inoculum at 30 mg/l, and the Japanese MITI test(7).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 110(SRC), determined from a log Kow of 1.23(2) and a regression-derived equation(3), indicates that m-cresidine is expected to adsorb slightly to suspended solids and sediment(SRC). Volatilization from water surfaces may occur (3) based upon an estimated Henry's Law constant of 1.2X10-7 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 15 and 169 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 2(SRC), from an estimated log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Based on data for p-cresidine, a structural analog; m-cresidine is not expected to readily biodegrade in aqueous environments(SRC). For example, p-cresidine, present at 100 mg/l, reached 0.7% of its theoretical BOD in 2 weeks, using an activated sludge inoculum at 30 mg/l, and the Japanese MITI test(7).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), m-cresidine, which has an estimated vapor pressure of 0.025 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(SRC). Vapor-phase m-cresidine 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 3.3 hours(SRC), calculated from its rate constant of 1.2X10-10 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3).

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Ongoing Test Status · 1건

The 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=102-50-1]

Soil Adsorption/Mobility · 1건

The Koc of m-cresidine is estimated as 110(SRC), using a log Kow of 1.23(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that m-cresidine is expected to have high mobility in soil(SRC). However, anilines (aromatic amines) are expected to bind strongly to humus or organic matter in soils due to the high reactivity of the aromatic amino group(4,5), suggesting that mobility may be much lower in some soils(SRC).

Artificial Pollution Sourcesm-Cresidine's former production and use as a dye intermediate(1) may have resulted in its release to the environment through various waste streams(SRC).
Environmental Biodegradation · 1건

AEROBIC: Based on data for p-cresidine, a structural analog; m-cresidine is not expected to readily biodegrade in the environment(SRC). For example, p-cresidine, present at 100 mg/l, reached 0.7% of its theoretical BOD in 2 weeks, using an activated sludge inoculum at 30 mg/l, and the Japanese MITI test(1).

화학 및 산업

용도 및 제조

Uses · 2건

Formerly used in the manufacture of dyes, inks, and pigments; [HSDB]

/Former use:/ Manufacture of dyes, inks and pigments.

General Manufacturing InformationBenzenamine, 4-methoxy-2-methyl-: ACTIVE

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