o-Nitrobenzonitrile

HCID 11922

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 612-24-8
표준 SMILES: N#Cc1ccccc1[N+](=O)[O-]
InChIKey: SWBDKCMOLSUXRH-UHFFFAOYSA-N
분자식: C7H4N2O2
평균 분자량: 148.12 g/mol
단동위원소 질량: 148.02727738

이름 및 식별자

우선 이름: o-Nitrobenzonitrile
IUPAC: 2-nitrobenzonitrile
영어명: 2-Nitrobenzonitrile
분자식: C7H4N2O2
분자량: 148.12

이름 및 동의어

2-Nitrobenzonitrile612-24-8o-NitrobenzonitrileBenzonitrile, 2-nitro-o-Cyanonitrobenzene2-CyanonitrobenzeneBENZONITRILE, o-NITRO-DRC6U29FCINSC 1994CCRIS 23262-cyano-1-nitrobenzeneEINECS 210-301-0

이름 더 보기

2-nitro-benzonitrilo-nitro-benzonitrilBenzonitrile,2-nitro-1-Nitro-2-cyanobenzene

AI3-16688NSC-1994NITROBENZONITRILE, 2-DTXSID80210100RefChem:855301Benzonitrile, 2-nitro-(9CI)DTXCID40132591210-301-0

데이터베이스 식별자

CAS: 612-24-8
PubChem CID: 11922
DTXSID: DTXSID80210100
UNII: DRC6U29FCI
EC Number: 210-301-0
Nikkaji: J2.994G

물성

구조 계산 물성

XLogP: 1
극성 표면적: 69.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 200

물리화학적 성질

녹는점: 107 · 107-109 °C (lit.) 108-110 °C
끓는 점: 165 °C · 165 °C (16 mmHg)
밀도: 1.4015 · 1.4015 (rough estimate)
굴절률: 1.53 · 1.5300 (estimate)
인화점: 165 °C/16mm · 165°C/16mm
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
색상: 노란색
수용성: 물에 불용성.
BRN: 638987 · 638987
InChI: InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H
InChIKey: SWBDKCMOLSUXRH-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC=C1[N+]([O-])=O
NIST: 2 · 2-Nitrobenzoic acid nitrile(612-24-8)

화학적 성질

YELLOW CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H332 (88.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 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 (88.9%)；Acute Tox. 3 (11.1%)；Acute Tox. 4 (88.9%)

안전 데이터

wgk: 3
rtecs: DI4903000
ridadr: 3276
HS 번호: 29269090
risk_code: 20/22-36/37/38
hazard_code: Xn,Xi
safety_code: 22-24/25-36-26
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant

화학 및 산업

응용 분야 · 1건

용도ET catalysis of Au25 in intramolecular cascade reaction of 2-nitrobenzonitrile, from which 2-amniobenzamide (a precursor of significant pharmaceuticals20,21) is produced with high yield. fluorodenitration of 2-nitrobenzonitrile with Rb18F in DMSO gave an 85% yield of the 18F-labelled benzonitrile after only 20 minutes at 150°C.