기본 정보
- 표준 SMILES
Cc1cc(O)ccc1N- InChIKey
QGNGOGOOPUYKMC-UHFFFAOYSA-N- 분자식
- C7H9NO
- 평균 분자량
- 123.15 g/mol
- 단동위원소 질량
- 123.06841391
개요
4-hydroxy-6-methylaniline is a substituted aniline in which the aniline ring carries 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a member of phenols and a substituted aniline.
이름 및 식별자
- 우선 이름
- 4-Amino-m-cresol
- IUPAC
- 4-amino-3-methylphenol
- 현지명
- 4-아미노-m-크레솔
- 영어명
- 4-Amino-3-methylphenol
- 분자식
- C7H9NO
- 분자량
- 123.15
이름 및 동의어
4-Amino-3-methylphenol4-Amino-m-cresol2835-99-6Phenol, 4-amino-3-methyl-4-amino-3-cresol3-methyl-p-aminophenol4-Amino-3-methyl phenol4-hydroxy-6-methylaniline4-hydroxy-6'-methylalanineNSC 72170DTXSID20492624-OH-6'-methylalanine
이름 더 보기
4-아미노-m-크레솔4-아미노-m-크레솔및그염류2-AMINO-5-HYDROXYTOLUENEp-Hydroxy-o-toluidine3-Methyl-4-aminophenol4-amino-meta-Amino-M-Cresol
EINECS 220-621-2UNII-12R07I1K8CBRN 2078803CCRIS 8320AI3-1631312R07I1K8CCOLOREX 4AMCJAROCOL 4A3MP
데이터베이스 식별자
- CAS
2835-99-6- PubChem CID
- 17819
- DTXSID
DTXSID2049262- ChEMBL
CHEMBL3092390- ChEBI
CHEBI:55546- UNII
- 12R07I1K8C
- EC Number
- 220-621-2
- Nikkaji
- J13.765K
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 46.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 94.9
실험 및 물리화학적 성질
Cosmetics
Cosmetic ingredients (4-Amino-m-Cresol) -> CIR (Cosmetic Ingredient Review)
Hair dyeing
물리화학적 성질
- 녹는점
- 176 · 176-179 °C (lit.)
- 끓는 점
- 229.26 °C · 229.26°C (rough estimate)
- 밀도
- 1.0877 · 1.0877 (rough estimate)
- 굴절률
- 1.538 · 1.5380 (estimate)
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- 메탄올에 용해됨
- 산도 계수 (pKa)
- 10.34 · 10.34±0.18(Predicted)
- 물리적 상태
- 가루
- 색상
- 갈색
- 수용성
- 불용성
- BRN
- 2078803 · 2078803
- 화장품 원료 기능
- 머리 염색
- InChI
- 1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3
- InChIKey
- QGNGOGOOPUYKMC-UHFFFAOYSA-N
- SMILES
- Cc1cc(O)ccc1N
- LogP
- 0.51 at · 0.51 at 22℃
- NIST
- 4 · 4-Amino-3-methyl phenol(2835-99-6)
- EPA
- 4 · Phenol, 4-amino-3-methyl- (2835-99-6)
화학적 성질
Light gray powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (1 of 130) of reports.
Warning
H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 130 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
유해성 정보
Regulatory Information
Chemical: Phenol, 4-amino-3-methyl-
Status: Active Update: 03-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23006
Phenol, 4-amino-3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Phenol, 4-amino-3-methyl-: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (99.2%)
Acute toxicity - category 4
독성 정보
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GO6826000
- ridadr
- UN3077
- HS 번호
- 29222900
- risk_code
- 22-36/37/38-20/21/22
- hazard_code
- Xn
- safety_code
- 26-37/39-36/37/39-36-24/25
- 포장분류
- III
- 위험 등급
- 9
- 기존화학 물질
- 2002-3-2144
- F 고인화성물질
- 8-10-23
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
UsesCIR ingredient: 4-Amino-m-Cresol
Household ProductsInformation on 21 consumer products that contain 4-Amino-m-cresol in the following categories is provided:
Use ClassificationCosmetics -> Hair dyeing
General Manufacturing InformationPhenol, 4-amino-3-methyl-: ACTIVE
응용 분야
개요4-Amino-3-methylphenol is a metabolite of 3-methyl-4-nitrophenol. It is a major metabolite of carcinogenic o-toluidine and causes DNA damage in the presence of Cu(II).
용도4-Amino-3-methylphenol is a useful reagent for the synthesis of piperidine (piperazine)-amide substituted derivatives as multi-target antipsychotics.4-Amino-3-methylphenol was used in synthesis of a new type of tweezer-molecule in which a strongly preferred binding conformation is generated by convergent, intramolecular hydrogen bonding.
일반 설명4-Amino-3-methylphenol is a metabolite of 3-methyl-4-nitrophenol. It is a major metabolite of carcinogenic o-toluidine and causes DNA damage in the presence of Cu(II).
상·하류 제품 정보
하류 제품
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추가 설명
정의ChEBI: 4-hydroxy-6-methylaniline is a substituted aniline in which the aniline ring carries 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a member of phenols and a substituted aniline.
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