기본 정보
- 표준 SMILES
CNC(=O)c1ccccc1- InChIKey
NCCHARWOCKOHIH-UHFFFAOYSA-N- 분자식
- C8H9NO
- 평균 분자량
- 135.16 g/mol
- 단동위원소 질량
- 135.06841391
개요
N-methylbenzamide is an off-white crystalline solid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- N-Methylbenzamide
- IUPAC
- N-methylbenzamide
- 현지명
- N-메틸벤즈아마이드
- 영어명
- N-Methylbenzamide
- 분자식
- C8H9NO
- 분자량
- 135.16
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
613-93-4- PubChem CID
- 11954
- DTXSID
DTXSID5025570- ChEMBL
CHEMBL275261- UNII
- K3ED781E08
- EC Number
- 210-362-3
- Nikkaji
- J47.669B
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
- 10
- 형식 전하
- 0
- 복잡도
- 116
실험 및 물리화학적 성질
Physical Description
N-methylbenzamide is an off-white crystalline solid. (NTP, 1992)
Off-white solid; [CAMEO] Off-white crystalline powder; [MSDSonline]
물리화학적 성질
- 녹는점
- 76 · 76-78 °C (lit.)
- 끓는 점
- 167 °C/11 · 167 °C/11 mmHg (lit.)
- 밀도
- 1.1031 · 1.1031 (rough estimate)
- 굴절률
- 1.5589 · 1.5589 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 50 mg/mL, · 에탄올: 용해성50mg/mL, 투명, 황록색
- 산도 계수 (pKa)
- 15 · 15.00±0.46(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
- 수용성
- 물에 불용성.
- InChI
- InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
- InChIKey
- NCCHARWOCKOHIH-UHFFFAOYSA-N
- SMILES
- C(NC)(=O)C1=CC=CC=C1
- EPA
- N-Methylbenzamide (613-93-4)
화학적 성질
N-methylbenzamide is an off-white crystalline solid.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.
Warning
H302 (97.8%): 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 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzamide, N-methyl-
N-methylbenzamide: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Reactivity Profile
N-METHYLBENZAMIDE is an amide. Amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides 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: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol 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 alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate 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
- 1
- tsca
- TSCA listed
- rtecs
- CV5570000
- HS 번호
- 29242990
- risk_code
- 20/21/22-22
- hazard_code
- Xn
- safety_code
- 24/25
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
응용 분야
용도N-Methylbenzamide is an important pesticide intermediate. It acts as a potent PDE10A (phosphodiesterase with a remarkable localization as the protein is abundant only in brain tissue) inhibitor.
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