3-(Benzyloxy)benzoic acid

HCID 309226CAS 69026-14-8

기본 정보

표준 SMILES: O=C(O)c1cccc(OCc2ccccc2)c1
InChIKey: CISXCTKEQYOZAM-UHFFFAOYSA-N
분자식: C14H12O3
평균 분자량: 228.24 g/mol
단동위원소 질량: 228.07864424

이름 및 식별자

우선 이름: 3-(Benzyloxy)benzoic acid
IUPAC: 3-phenylmethoxybenzoic acid
영어명: 3-Benzyloxybenzoic acid
분자식: C14H12O3
분자량: 228.24

이름 및 동의어

3-(benzyloxy)benzoic acidDTXSID80309240RefChem:494290DTXCID20260366627-781-669026-14-83-Benzyloxybenzoic acid3-phenylmethoxybenzoic acidMFCD00527901CHEMBL46449473-(phenylmethoxy)benzoic acidBenzoic acid, 3-(phenylmethoxy)-

이름 더 보기

STK163231ARONIS013104enzyloxybenzoic acidBenzoic acid,3-(phenylmethoxy)-JR-13522, 3-(Benzyloxy)benzoic acid, 97%

3-Benzyloxy-benzoic acid3-BENZYLOXYBENZOICACIDNSC211422Enamine_0048353-benzyloxy benzoic acidOprea1_819438SCHEMBL3390093-Benzyloxybenzoic acid, 97%

데이터베이스 식별자

CAS: 69026-14-8
PubChem CID: 309226
DTXSID: DTXSID80309240
ChEMBL: CHEMBL4644947
EC Number: 627-781-6

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 246

물리화학적 성질

녹는점: 133 · 133-137 °C
끓는 점: 408.8 · 408.8±20.0 °C(Predicted)
밀도: 1.222 · 1.222±0.06 g/cm3(Predicted)
저장 조건: Store at room temperature
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.05 · 4.05±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색
수용성: 물에 불용성.
InChI: 1S/C14H12O3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,15,16)
InChIKey: CISXCTKEQYOZAM-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc(OCc2ccccc2)c1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (88.6%): 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]；H400 (88.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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 (88.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)；Aquatic Acute 1 (88.6%)

안전 데이터

wgk: 3
ridadr: UN 3077 9/PG 3
HS 번호: 2916399090
risk_code: 36/37/38-50/53
hazard_code: Xi,N
safety_code: 26-60-61
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids