기본 정보
- CAS
939-83-3- 표준 SMILES
Cc1ccc([N+](=O)[O-])cc1C#N- InChIKey
XOSDYLFXPMFRGF-UHFFFAOYSA-N- 분자식
- C8H6N2O2
- 평균 분자량
- 162.15 g/mol
- 단동위원소 질량
- 162.04292744
이름 및 식별자
- 우선 이름
- 2-Methyl-5-nitrobenzonitrile
- IUPAC
- 2-methyl-5-nitrobenzonitrile
- 현지명
- 2-메틸-5-니트로벤조니트릴
- 영어명
- 2-Methyl-5-nitrobenzonitrile
- 분자식
- C8H6N2O2
- 분자량
- 162.15
이름 및 동의어
2-Methyl-5-nitrobenzonitrile939-83-3Benzonitrile, 2-methyl-5-nitro-5-Nitro-ortho-tolunitrileXOSDYLFXPMFRGF-UHFFFAOYSA-DTXSID20325444RefChem:88180DTXCID00276561625-431-7InChI=1/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3XOSDYLFXPMFRGF-UHFFFAOYSA-N5-Nitro-o-tolunitrile
이름 더 보기
2-메틸-5-니트로벤조니트릴AKOS BBS-000000384-Nitro-2-cyanotolueneMethyl-5-nitrobenzonitrile5-NITRO-2-METHYLBENZONITRILE2-Methyl-5-nitrobenzonitrile-98%2-Methyl-5-nitrobenzonitrile >2-methyl-5-nitro-benzenecarbonitrile
3-Cyano-4-methylnitrobenzeneMFCD000170402-methyl-5-nitro-benzonitrile2-methyl-5-nitrobenzenecarbonitrile2-Cyano-4-nitrotolueneNSC5074935-Nitro-2-methylbenzonitril6-methyl-3-nitrobenzonitrile
데이터베이스 식별자
- CAS
939-83-3- PubChem CID
- 350143
- DTXSID
DTXSID20325444- EC Number
- 625-431-7
- Nikkaji
- J62.875A
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 69.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 225
물리화학적 성질
- 녹는점
- 103.5 · 103.5-107.5 °C (lit.)
- 끓는 점
- 175 °C/10mmHg · 175°C/10mmHg(lit.)
- 밀도
- 1.3264 · 1.3264 (rough estimate)
- 굴절률
- 1.577 · 1.5770 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 에탄올: 용해성(lit.)
- 물리적 상태
- powder to crystal
- 색상
- 흰색에서 밝은 노란색
- BRN
- 1947376 · 1947376
- InChI
- 1S/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3
- InChIKey
- XOSDYLFXPMFRGF-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1C#N)[N+]([O-])=O
화학적 성질
Light yellow crystalline
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (11.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (11.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 CategoriesAcute Tox. 4 (11.4%)；Acute Tox. 4 (11.4%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (11.4%)；STOT SE 3 (97.7%)
안전 데이터
- wgk
- 3
- ridadr
- 3276
- HS 번호
- 29269090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 포장분류
- III
- 위험 등급
- 6.1
화학 및 산업
응용 분야
용도2-Methyl-5-nitrobenzonitrile was used in the preparation of 5-(2-methyl-5-nitrophenyl)-1H-tetrazole.
일반 설명2-Methyl-5-nitrobenzonitrile is an aralkyl nitrile. It is formed by nitration of o-toluonitrile with NO2+BF4-. Crystal structure of 2-methyl-5-nitrobenzonitrile is stabilized by van der Waals interactions.
상·하류 제품 정보
상류 원료
하류 제품
공급사91 곳
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
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