4-에틸닐-벤조산

4-Ethynylbenzoic acid

HCID 589706CAS 10602-00-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C#Cc1ccc(C(=O)O)cc1
InChIKey: SJXHLZCPDZPBPW-UHFFFAOYSA-N
분자식: C9H6O2
평균 분자량: 146.14 g/mol
단동위원소 질량: 146.03677943

이름 및 식별자

우선 이름: 4-Ethynylbenzoic acid
IUPAC: 4-ethynylbenzoic acid
현지명: 4-에틸닐-벤조산
영어명: 4-Ethynyl-benzoic acid
분자식: C9H6O2
분자량: 146.14

이름 및 동의어

4-ethynylbenzoic acid10602-00-3DTXSID90343433RefChem:522956DTXCID90294512800-462-04-Ethynyl-benzoic acidMFCD001688194-EETHYNYLBENZOIC ACID4-ethynyl benzoic acidAKOS005266544CS-W007533

이름 더 보기

4-에틸닐-벤조산DK461RARECHEM AL BO 1500p-Ethynylbenzoic Acid4-EthynylbenzoicAcid>4-Ethylenyl-benzoic acid4-Ethynylbenzoic acid 97%4-Ethynylbenzoic acid, >=95%

DS-13271EN300-11568810.14272/SJXHLZCPDZPBPW-UHFFFAOYSA-N.1Benzoic acid, 4-ethynyl-192705-28-54-EthynylbenzoicAcidBCP20454AM85467

데이터베이스 식별자

CAS: 10602-00-3
PubChem CID: 589706
DTXSID: DTXSID90343433
EC Number: 800-462-0
Nikkaji: J514.157E

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 191

물리화학적 성질

녹는점: 200 °C · 200°C
끓는 점: 277.2 · 277.2±23.0 °C(Predicted)
밀도: 1.23 · 1.23±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: 분말 또는 결정
산도 계수 (pKa): 3.95 · 3.95±0.10(Predicted)
색상: Light yellow to Yellow to Orange
InChI: InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)
InChIKey: SJXHLZCPDZPBPW-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C#C)C=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 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 (93.2%)；Skin Irrit. 2 (11.4%)；Eye Irrit. 2 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 2916399090
risk_code: 36/37/38-36-22
hazard_code: Xn
safety_code: 26-36/37/39
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도4-Ethynylbenzoic acid may be used in the synthesis of N-(4-ethynylphenylcarbonyl) L-glutamic acid diethyl ester, a precursor for synthesizing glutamic acid-based dendritic helical poly(phenylacetylene)s. It can also be used to prepare zinc porphyrins attached to various cyclic aromatic hydrocarbon substituents, which can act as potential photo-sensitizers for dye-sensitized solar cells (DSSCs). This product was previously listed as CBR01612.