기본 정보
- 표준 SMILES
CC(=O)Nc1ccccc1C- InChIKey
BPEXTIMJLDWDTL-UHFFFAOYSA-N- 분자식
- C9H11NO
- 평균 분자량
- 149.19 g/mol
- 단동위원소 질량
- 149.08406397
개요
O-acetotoluidide appears as colorless crystals. Insoluble in water. (NTP, 1992)
이름 및 식별자
- 우선 이름
- N-acetyl-o-toluidine
- IUPAC
- N-(2-methylphenyl)acetamide
- 영어명
- 2-Methylacetanilide
- 분자식
- C9H11NO
- 분자량
- 149.19
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
120-66-1- PubChem CID
- 8443
- DTXSID
DTXSID1024413- ChEMBL
CHEMBL1568309- ChEBI
CHEBI:189137- UNII
- 425I3L2A81
- EC Number
- 204-414-4
- Nikkaji
- J5.330I
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 29.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 144
실험 및 물리화학적 성질
Chemical Classes
Nitrogen Compounds -> Other Aromatics (Nitrogen)
Dye
Density
1.168 (NTP, 1992) - Denser than water; will sink
1.168 @ 15 °C
Color/Form
CRYSTALS
COLORLESS
Solubility
Insoluble (NTP, 1992)
SLIGHTLY SOL IN WATER; SOL IN ALC, CHLOROFORM, ETHER
SOL IN BENZENE, GLACIAL ACETIC ACID
INSOL IN HOT WATER
Boiling Point
565 °F at 760 mmHg (NTP, 1992)
296 °C
Melting Point
230 °F (NTP, 1992)
110 °C
Physical Description
O-acetotoluidide appears as colorless crystals. Insoluble in water. (NTP, 1992)
Colorless solid; [HSDB] Colorless crystalline powder; [Alfa Aesar MSDS]
Other Experimental Properties
UV: 831 (Sadtler Research Laboratories Spectral Collection) /3-Methylacetanilide/
UV: 2664 (Absorption Spectra in the UV and visible Regions, Academic Press, New York) /4-Methylacetanilide/
물리화학적 성질
- 녹는점
- 109 · 109-112 °C
- 끓는 점
- 296 °C · 296 °C
- 밀도
- 1.16 · 1.16
- 굴절률
- 1.5279 · 1.5279 (estimate)
- 인화점
- 296 °C · 296°C
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 아세톤, 클로로포름, 톨루엔, 벤젠에 약간 용해됩니다.
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 15.13 · 15.13±0.70(Predicted)
- 색상
- 바늘같은 물질
- Merck
- 14 · 14,74
- BRN
- 2207054 · 2207054
- InChI
- InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
- InChIKey
- BPEXTIMJLDWDTL-UHFFFAOYSA-N
- SMILES
- C(NC1=CC=CC=C1C)(=O)C
- EPA
- o-Acetotoluidide (120-66-1)
화학적 성질
WHITE TO OFF-WHITE CRYSTALLINE POWDER
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 543 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Reactivity Profile
O-ACETOTOLUIDIDE is an amide. Amides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
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: If you spill this chemical, 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 alcohol followed by washing 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.
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.
독성 정보
안전 데이터
- tsca
- TSCA listed
- rtecs
- AN2900000
- 독성
- mma-sat 1 mg/plate NTPTB* JAN 82
- HS 번호
- 29242990
- risk_code
- 36/37/38-22
- hazard_code
- Xn
- safety_code
- 37/39-26-36-36/37
- 위험 참고 사항
- Harmful
- 유해 물질 데이터
- 120-66-1(Hazardous Substances Data)
화학 및 산업
약리 정보
Metabolism/Metabolites
YIELDS N-ACETYLANTHRANILIC ACID IN RABBIT; BRAY, HG, & THORPE, WV, BIOCHEM J, 43, 211 (1948). /FROM TABLE/
FOLLOWING SINGLE DOSE (400 MG/KG SUBCUTANEOUS) OF O-(METHYL-(14)C)TOLUIDINE TO MALE F344 RAS, N-ACETYL-O-TOLUIDINE WAS PRODUCED AS A METABOLITE.
용도 및 제조
Uses
Used to make dyes; [HSDB]
CHEM INT FOR DYES, EG, C.I. SULFUR YELLOW 12
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
응용 분야
용도o-Methylacetanilide is a substituted acetanilide that is used as precursor for various pharmaceuticals including their intermediates.
일반 설명Colorless crystals. Insoluble in water.
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