기본 정보
- 표준 SMILES
CN(C)c1cccc(O)c1- InChIKey
MESJRHHDBDCQTH-UHFFFAOYSA-N- 분자식
- C8H11NO
- 평균 분자량
- 137.18 g/mol
- 단동위원소 질량
- 137.08406397
개요
3-dimethylaminophenol appears as needles (from ligroin) or a dark gray solid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 3-(Dimethylamino)phenol
- IUPAC
- 3-(dimethylamino)phenol
- 현지명
- 3-디메틸아미노페놀
- 영어명
- 3-Dimethylaminophenol
- 분자식
- C8H11NO
- 분자량
- 137.18
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
99-07-0- PubChem CID
- 7421
- DTXSID
DTXSID0025101- ChEMBL
CHEMBL225257- UNII
- X6Q73Z0ZIJ
- EC Number
- 202-727-0
- Nikkaji
- J113.882K
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 23.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 103
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 82 · 82-84 °C(lit.)
- 끓는 점
- 265 · 265-268°C
- 밀도
- 1.0976 · 1.0976 (rough estimate)
- 굴절률
- 1.5895 · 1.5895 (estimate)
- 인화점
- 148 °C · 148 °C
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 10.06 · 10.06±0.10(Predicted)
- 색상
- 제비꽃
- 수소이온지수(pH)
- 7 · 7 (10g/l, H2O, 20℃)(slurry)
- 수용성
- 약간 용해됨
- BRN
- 774631 · 774631
- 안정성
- 안정적인. 공기에 민감할 수 있습니다. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
- InChI
- 1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3
- InChIKey
- MESJRHHDBDCQTH-UHFFFAOYSA-N
- SMILES
- CN(C)c1cccc(O)c1
- NIST
- 3 · Phenol, 3-(dimethylamino)-(99-07-0)
- EPA
- m-(Dimethylamino)phenol (99-07-0)
화학적 성질
Brown to Purple Solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 152 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Reactivity Profile
An amine and phenol. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. Phenols do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids (phenol has pKa = 9.88). These materials are incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Such heating may initiate polymerization of the organic compound. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid.
안전 및 보호
First Aid
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.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, 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.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SL1050000
- HS 번호
- 29222900
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,Xn
- safety_code
- 26-36-36/37/39-22
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
응용 분야
용도3-Dimethylaminophenol can be used as neostigmine bromide intermediate and dye intermediate.
일반 설명Needles (from ligroin) or a dark gray solid.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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