4-아미노-2-메톡시-벤조니트릴

4-Amino-2-methoxybenzonitrile

HCID 232735CAS 7251-09-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(N)ccc1C#N
InChIKey: KTDRJLRJAHBQDQ-UHFFFAOYSA-N
분자식: C8H8N2O
평균 분자량: 148.16 g/mol
단동위원소 질량: 148.06366288

이름 및 식별자

우선 이름: 4-Amino-2-methoxybenzonitrile
IUPAC: 4-amino-2-methoxybenzonitrile
현지명: 4-아미노-2-메톡시-벤조니트릴
영어명: 4-Amino-2-methoxy-benzonitrile
분자식: C8H8N2O
분자량: 148.16

이름 및 동의어

4-amino-2-methoxybenzonitrileDTXSID20283237RefChem:517668DTXCID00234388808-039-27251-09-4MFCD090273034-Amino-2-methoxy-benzonitrile4-Cyano-3-methoxyaniline4-amino-2-(methyloxy)benzonitrileBenzonitrile, 4-amino-2-methoxy-5-Amino-2-cyanoanisole

이름 더 보기

4-아미노-2-메톡시-벤조니트릴NSC 306144-Amino-2-methoxybenzonitrile >

NSC306143-methoxy-4-cyanoanilineSCHEMBL1642615NSC-30614CS-W006863EN300-1238054Benzonitrile,4-amino-2-methoxy-KTDRJLRJAHBQDQ-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 7251-09-4
PubChem CID: 232735
DTXSID: DTXSID20283237
EC Number: 808-039-2

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 59 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 102 ℃ · 102℃
끓는 점: 351.2 · 351.2±27.0 °C(Predicted)
밀도: 1.17 · 1.17±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 1.3 · 1.30±0.10(Predicted)
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C8H8N2O/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4H,10H2,1H3
InChIKey: KTDRJLRJAHBQDQ-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(N)C=C1OC

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): 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 2 reports by companies from 2 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.