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
- 위험 참고 사항
- Harmful
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
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]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
上海瀚麟生物科技有限公司183-0212-4410 18302124410 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Syntechem Co.,Ltd[email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
江苏弘和药物研发有限公司5108538618 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
上海汇凯化学科技有限公司021-61995394 18916691159 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海澄拓化工科技有限公司021-59904146 18001826933 · [email protected]
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常州天瑞医药科技有限公司0519-85386832 13382812559 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
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