기본 정보
- 표준 SMILES
Nc1ccc(Cc2ccc(N)cc2)cc1- InChIKey
YBRVSVVVWCFQMG-UHFFFAOYSA-N- 분자식
- C13H14N2
- 평균 분자량
- 198.26 g/mol
- 단동위원소 질량
- 198.11569846
이름 및 식별자
- 우선 이름
- 4,4-Diaminodiphenylmethane
- IUPAC
- 4-[(4-aminophenyl)methyl]aniline
- 현지명
- 4,4'-메틸렌디아닐린
- 영어명
- 4,4'-Methylenedianiline
- 분자식
- C13H14N2
- 분자량
- 198.26
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
101-77-9、1219795-26-2- PubChem CID
- 7577
- DTXSID
DTXSID6022422- ChEMBL
CHEMBL85728- ChEBI
CHEBI:32506- UNII
- GG5LL7OBZC
- EC Number
- 202-974-4、663-410-4
- Nikkaji
- J4.995F
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 52 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 157
물리화학적 성질
- 녹는점
- 89 · 89-91 °C(lit.)
- 끓는 점
- 242 °C2 · 242 °C2 mm Hg(lit.)
- 밀도
- 1.15 · 1.15
- 증기압
- 0 Pa · 0Pa at 25℃
- 굴절률
- 1.5014 · 1.5014 (estimate)
- 인화점
- 430 °F · 430 °F
- 용해도
- 물에 용해
- 산도 계수 (pKa)
- 5.32 · 5.32±0.25(Predicted)
- 색상
- 흰색에서 밝은 노란색
- 수용성
- 19 · 약간 용해됨. 19ºC에서 <0.1g/100mL
- 비열
- 1.37 J/ · Cp(crystal): 1.37 J/(g·K), at 25℃
- Merck
- 14 · 14,2980
- BRN
- 474706 · 474706
- Henry's Law Constant
- 1.9 · 1.9×105 mol/(m3Pa) at 25℃, HSDB (2015)
- InChI
- 1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2
- InChIKey
- YBRVSVVVWCFQMG-UHFFFAOYSA-N
- SMILES
- Nc1ccc(Cc2ccc(N)cc2)cc1
- LogP
- 1.55 at · 1.55 at 25℃
- NIST
- 4 · Benzenamine, 4,4'-methylenebis-(101-77-9)
- EPA
- 4 · 4,4'-Methylenedianiline (101-77-9)
화학적 성질
4,4-Diaminodiphenylmethane is a pale yellow crystalline solid (turns light brown on contact with air) with a faint amine-like odor that is unstable in the presence of light or air and emits toxic fumes of aniline and nitrogen oxides when heated to decomposition. 4,4'-Methylenedianiline is primarily used in industry as a chemical intermediate in the production of 4,4-methylenedianiline diisocyanates and polyisocyanates, but is also used as a cross-linking agent for the determination of tungsten and sulfates, and as a corrosion inhibitor. Exposure to this substance irritates the skin and eyes and causes liver damage. 4,4'-Methylenedianiline is reasonably anticipated to be a human carcinogen. (NCI05)
안전 및 규제
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BY5425000
- ridadr
- UN 2651
- 독성
- LD50 oral in rabbit: 620mg/kg
- HS 번호
- 29215900
- risk_code
- 45-39/23/24/25-43-48/20/21/22-51/53-68
- hazard_code
- T,N
- safety_code
- 53-45-61
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- KE-23803
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 2Carc. 1BMuta. 2Skin Sens. 1STOT RE 2STOT SE 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- 유해 물질 데이터
- 101-77-9(Hazardous Substances Data)
- 함량 및 규제정보
- 물질구분: 유독물질; 혼합물(제품)함량정보: 4,4'-메틸렌디아닐린 및 이를 0.1% 이상 함유한 혼합물
- 유해화학물질 필터링
- 2014-1-699
- 중점관리물질 필터링
- 별표1-51
화학 및 산업
응용 분야
개요4,4'-Methylenedianiline is an industrial chemical that is not known to occur naturally. It is also commonly known as diaminodiphenylmethane or MDA. It occurs as a colorless to pale yellow solid and has a faint odor. 4,4'-Methylenedianiline is used mainly for making polyurethane foams, which have a variety of uses, such as insulating materials in mailing containers. It is also used for making coating materials, glues, Spandex fiber, dyes, and rubber. 4,4'-Methylenedianiline is also a by-product of azo dyes. It is also possibly formed by hydrolysis of diphenylmethane-4A'-diisocyanate.
용도4,4'-methylenedianiline be used as organic intermediates. Mainly used for the synthesis of polyimide and as curing agent of epoxy resin.
일반 설명A tan flake or lump solid with a faint fishlike odor. May be toxic by inhalation or ingestion, and may be irritating to skin. Insoluble in water.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: 4,4'-Methylenedianiline is an aromatic amine that is diphenylmethane substituted at the 4-position of each benzene ring by an amino group. It is primarily used in industry as a chemical intermediate in the production of 4,4-methylenedianiline diisocyanates and polyisocyanates.
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