4-나프탈렌-1-YL-4-옥소-부티르산

4-(1-Naphthyl)-4-oxobutanoic acid

HCID 277786CAS 4653-13-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)CCC(=O)c1cccc2ccccc12
InChIKey: YNEXYDHOGAIPHO-UHFFFAOYSA-N
분자식: C14H12O3
평균 분자량: 228.24 g/mol
단동위원소 질량: 228.07864424

이름 및 식별자

우선 이름: 4-(1-Naphthyl)-4-oxobutanoic acid
IUPAC: 4-naphthalen-1-yl-4-oxobutanoic acid
현지명: 4-나프탈렌-1-YL-4-옥소-부티르산
영어명: 4-NAPHTHALEN-1-YL-4-OXO-BUTYRIC ACID
분자식: C14H12O3
분자량: 228.24

이름 및 동의어

4-(naphthalen-1-yl)-4-oxobutanoic acid4-(1-Naphthyl)-4-oxobutanoic acidDTXSID10298890RefChem:510392DTXCID40250027672-338-24653-13-84-Naphthalen-1-yl-4-oxo-butyric acid4-naphthalen-1-yl-4-oxobutanoic acidgamma-Oxo-1-naphthalenebutanoic AcidMFCD000865993-(1-naphthoyl)propionic acid

이름 더 보기

4-나프탈렌-1-YL-4-옥소-부티르산NSC 408067.CHEMBRDG-BB 51018243-(1-Naphthoyl)-propionic Acid4-(1-NAPHTHYL)-4-OXOBUTYRIC ACIDγ-Oxo-1-naphthalenebutanoic Acidbeta-(1-Naphthoyl)propionic acidγ-Oxo-1-naphthalenebutanoic acid4-keto-4-(1-naphthyl)butyric acid

4-naphthyl-4-oxobutanoic acidQ5MNSC4080674-(1-naphthyl)-4-oxo-butanoic acid1-(3-CARBOXYPROPIONYL)NAPHTHALENEOprea1_410006CBDivE_0048313(1-naphthoyl)propionic acid

데이터베이스 식별자

CAS: 4653-13-8
PubChem CID: 277786
DTXSID: DTXSID10298890
ChEMBL: CHEMBL1530549
EC Number: 672-338-2
Nikkaji: J1.963.500G

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 298

물리화학적 성질

녹는점: 175 ℃ · 175℃
끓는 점: 164 · 164-166 °C(Press: 0.5 Torr)
밀도: 1.249 · 1.249±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 4.53 · 4.53±0.17(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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, 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.