4-Methoxybenzoylacetonitrile (HCID 233398)

이름 및 식별자

우선 이름: 4-Methoxybenzoylacetonitrile
IUPAC: 3-(4-methoxyphenyl)-3-oxopropanenitrile
영어명: 4-Methoxybenzoylacetonitrile
분자식: C10H9NO2
분자량: 175.18

이름 및 동의어

4-MethoxybenzoylacetonitrileRefChem:524734678-864-93-(4-methoxyphenyl)-3-oxopropanenitrile3672-47-7MFCD00067889benzenepropanenitrile, 4-methoxy-beta-oxo-NSC318954'-METHOXYBENZOYLACETONITRILEMaybridge1_004582p-methoxybenzoylacetonitrile3-OXO-3-(4-METHOXYPHENYL)PROPIONITRILE

이름 더 보기

AKOS BB-9547BUTTPARK 34\07-924-Metthoxybenzoylacetonitrile4-Methoxy Benzyl Acetonitrile4-Methoxybenzoylacetonitrile 97%4-Methoxybenzoylacetonitrile,99%4-Methoxybenzoyl acetonitrile-98%4-Methoxy-β-oxobenzenepropanenitrile

Oprea1_697326SCHEMBL135620SCHEMBL10540865HMS554I06IKEPUFCALLUUBC-UHFFFAOYSA-DTXSID702835054-Methoxybenzoylacetonitrile, 97%ALBB-019752

데이터베이스 식별자

CAS: 3672-47-7
PubChem CID: 233398
DTXSID: DTXSID70283505
EC Number: 678-864-9
Nikkaji: J1.275.200H

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 50.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 220

물리화학적 성질

녹는점: 129 · 129-132 °C
끓는 점: 364.4 · 364.4±22.0 °C(Predicted)
밀도: 1.131 · 1.131±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
산도 계수 (pKa): 8.27 · 8.27±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 노란색
BRN: 743909 · 743909
InChI: InChI=1S/C10H9NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5H,6H2,1H3
InChIKey: IKEPUFCALLUUBC-UHFFFAOYSA-N
SMILES: C1(C=CC(OC)=CC=1)C(=O)CC#N

화학적 성질

yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (28.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (28.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (71.4%): 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 7 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 (85.7%)；Acute Tox. 4 (28.6%)；Skin Irrit. 2 (85.7%)；Eye Irrit. 2 (85.7%)；Acute Tox. 4 (28.6%)；STOT SE 3 (71.4%)