기본 정보
- CAS
614-97-1- 표준 SMILES
Cc1ccc2nc[nH]c2c1- InChIKey
RWXZXCZBMQPOBF-UHFFFAOYSA-N- 분자식
- C8H8N2
- 평균 분자량
- 132.166 g/mol
- 단동위원소 질량
- 132.06874826
이름 및 식별자
- 우선 이름
- 5-Methylbenzimidazole
- IUPAC
- 5-Methyl-1H-benzimidazole
- 현지명
- 5-메틸벤지미다졸
- 영어명
- 5-Methylbenzimidazole
- 분자식
- C8H8N2
- 분자량
- 132.16
이름 및 동의어
5-메틸벤지미다졸5-Methyl-1H-benzo[d]iMidazole6-methyl-1H-benzo[d]imidazole5-methyl-benzimidazol5-METHYLBENZIMIDAZOLE5-METHYLBENZOIMIDAZOLE5-methyl-1h-benzimidazol5-Methylbenzimidazole>5-METHYL-1H-BENZIMIDAZOLE5-Methylbenzimidazole,98%6-Methyl-1H-benzimidazole
데이터베이스 식별자
- CAS
614-97-1- PubChem CID
- 11979
- DTXSID
DTXSID1060639- ChEMBL
CHEMBL157729- ChEBI
CHEBI:40205- UNII
- R56855UC8Y
- EC Number
- 210-401-4
- Nikkaji
- J41.308I
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 28.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 124
실험 및 물리화학적 성질
Boiling Point169-172 °C at 1.00E+00 mm Hg
Melting Point114-117 °C
물리화학적 성질
- 녹는점
- 114 · 114-117 °C (lit.)
- 끓는 점
- 169 · 169-172 °C/1 mmHg (lit.)
- 밀도
- 1.1083 · 1.1083 (rough estimate)
- 굴절률
- 1.6013 · 1.6013 (estimate)
- 인화점
- 169 · 169-172°C/1mm
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(25mg/ml)에 용해됩니다.
- 물리적 상태
- powder to crystaline
- 산도 계수 (pKa)
- 13.15 · 13.15±0.30(Predicted)
- 색상
- Light yellow to Brown to Dark green
- BRN
- 2628 · 2628
- InChI
- 1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
- InChIKey
- RWXZXCZBMQPOBF-UHFFFAOYSA-N
- SMILES
- Cc1ccc2[nH]cnc2c1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 82.2% (37 of 45) of all reports.
Warning
H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 37 of 45 reports by companies.；There are 3 notifications provided by 8 of 45 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (11.1%)；Eye Irrit. 2A (11.1%)；STOT SE 3 (11.1%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DD9275000
- HS 번호
- 29332900
- risk_code
- 22-20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 22-24/25-36-37-26
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information1H-Benzimidazole, 6-methyl-: ACTIVE
응용 분야
용도5-Methylbenzimidazole is used as a camphor substitute. It is also used as fine chemical and medicine intermediate.
일반 설명The FT-IR and FT-Raman spectra of 5-methylbenzimidazole was investigated by density functional theory.
상·하류 제품 정보
상류 원료
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