6-Methoxy-3-nitropyridine-2-acetonitrile

HCID 639510

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 111795-99-4
표준 SMILES: COc1ccc([N+](=O)[O-])c(CC#N)n1
InChIKey: KOOPAOCWSWOMQI-UHFFFAOYSA-N
분자식: C8H7N3O3
평균 분자량: 193.16 g/mol
단동위원소 질량: 193.04874109

이름 및 식별자

우선 이름: 6-Methoxy-3-nitropyridine-2-acetonitrile
IUPAC: 2-(6-methoxy-3-nitro-2-pyridinyl)acetonitrile
영어명: 2-CYANOMETHYL-3-NITRO-6-METHOXY PYRIDINE
분자식: C8H7N3O3
분자량: 193.16

이름 및 동의어

6-Methoxy-3-nitropyridine-2-acetonitrileRefChem:543646622-892-6111795-99-42-(6-methoxy-3-nitropyridin-2-yl)acetonitrileMFCD002770912-(6-methoxy-3-nitro-2-pyridyl)acetonitrile(6-methoxy-3-nitropyridin-2-yl)acetonitrile2-pyridineacetonitrile, 6-methoxy-3-nitro-2-Cyanomethyl-3-nitro-6-methoxy pyridine(6-Methoxy-3-nitro-pyridin-2-yl)-acetonitrileOprea1_864103

이름 더 보기

6-Methoxy-3-nitro-2-pyridineacetonitrile2-(3-nitro-6-methoxypyrid-2-yl)acetonitrile2-CYANOMETHYL-3-NITRO-6-METHOXY PYRIDINE ISO 9001：2015 REACH

SCHEMBL3219042DTXSID20348653KOOPAOCWSWOMQI-UHFFFAOYSA-NAKOS015851924SB55479AS-45812SY239514DB-060127

데이터베이스 식별자

CAS: 111795-99-4
PubChem CID: 639510
DTXSID: DTXSID20348653
EC Number: 622-892-6
Nikkaji: J1.739.012K

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 91.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 254

물리화학적 성질

녹는점: 117 · 117-122 °C
끓는 점: 345.6 · 345.6±37.0 °C(Predicted)
밀도: 1.334 · 1.334±0.06 g/cm3(Predicted)
산도 계수 (pKa): -2.71 · -2.71±0.22(Predicted)
물리적 상태: solid
InChI: 1S/C8H7N3O3/c1-14-8-3-2-7(11(12)13)6(10-8)4-5-9/h2-3H,4H2,1H3
InChIKey: KOOPAOCWSWOMQI-UHFFFAOYSA-N
SMILES: COc1ccc(c(CC#N)n1)[N+]([O-])=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 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. 3 (100%)；Eye Dam. 1 (100%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25-41
hazard_code: T
safety_code: 26-36/37/39-45
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects