2-벤질벤조산

o-Benzylbenzoic acid

HCID 11924CAS 612-35-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccccc1Cc1ccccc1
InChIKey: FESDHLLVLYZNFY-UHFFFAOYSA-N
분자식: C14H12O2
평균 분자량: 212.24 g/mol
단동위원소 질량: 212.08372962

개요

O-benzylbenzoic acid has been reported in Populus tomentosa and Populus tremuloides with data available.

이름 및 식별자

우선 이름: o-Benzylbenzoic acid
IUPAC: 2-benzylbenzoic acid
현지명: 2-벤질벤조산
영어명: 2-Benzylbenzoic acid
분자식: C14H12O2
분자량: 212.24

이름 및 동의어

2-Benzylbenzoic acid612-35-1o-Benzylbenzoic acidalpha-Phenyl-o-toluic acid2-(PHENYLMETHYL)BENZOIC ACIDEINECS 210-305-2XGQ9B53P0K.ALPHA.-PHENYL-O-TOLUIC ACIDNSC-74872BENZYLBENZOIC ACID, O-Benzoic acid, 2-(phenylmethyl)-DTXSID20210104

이름 더 보기

2-벤질벤조산α-Phenyl-o-toluic acid-Phenyl-o<o-Benzylbenzoicacidα-Phenyl-o-toluicacidα-Phenyl-2-toluicacidA-PHENYL-O-TOLUIC ACIDo-Toluicacid,α-phenyl-±-Phenyl-o-toluic acid2-Benzylbenzoic acid 98%

NSC 74872.ALPHA.-PHENYL-2-TOLUIC ACIDO-DIPHENYLMETHANECARBOXYLIC ACIDO-TOLUIC ACID, .ALPHA.-PHENYL-RefChem:855203DTXCID80132595ALPHA-PHENYL-2-TOLUIC ACIDO-TOLUIC ACID, ALPHA-PHENYL-

데이터베이스 식별자

CAS: 612-35-1
PubChem CID: 11924
DTXSID: DTXSID20210104
ChEMBL: CHEMBL1879588
UNII: XGQ9B53P0K
EC Number: 210-305-2
Nikkaji: J95.771B

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 231

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 112 · 112-115 °C(lit.)
끓는 점: 312.08 °C · 312.08°C (rough estimate)
밀도: 1.1035 · 1.1035 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 100 mg/mL · DMSO : ≥ 100 mg/mL (471.14 mM)
물리적 상태: Solid
산도 계수 (pKa): 4.13 · 4.13±0.36(Predicted)
색상: White to off-white
InChI: 1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKey: FESDHLLVLYZNFY-UHFFFAOYSA-N
SMILES: OC(=O)c1ccccc1Cc2ccccc2

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.