1-Phenylcyclopropanecarboxylic acid

HCID 80206CAS 6120-95-2

기본 정보

표준 SMILES: O=C(O)C1(c2ccccc2)CC1
InChIKey: IWWCCNVRNHTGLV-UHFFFAOYSA-N
분자식: C10H10O2
평균 분자량: 162.18 g/mol
단동위원소 질량: 162.06807956

이름 및 식별자

우선 이름: 1-Phenylcyclopropanecarboxylic acid
IUPAC: 1-phenylcyclopropane-1-carboxylic acid
영어명: 1-Phenyl-1-cyclopropanecarboxylic acid
분자식: C10H10O2
분자량: 162.19

이름 및 동의어

6120-95-21-Phenylcyclopropanecarboxylic acidCyclopropanecarboxylic acid, 1-phenyl-EINECS 228-090-9DTXSID10210118NSC 154619RefChem:435698DTXCID10132609228-090-91-Phenyl-1-cyclopropanecarboxylic acid1-phenylcyclopropane-1-carboxylic acidMFCD00001288

이름 더 보기

AKOS BB-9362RARECHEM AL BO 1075LABOTEST-BB LT004517981-phenyl-1-cyclopropanecarboxylate1-phenyl-1-cycloprocarboxylic acid1-Phenylcyclopropan-carboxylic acid1-Phenyl-1-cyclopropanecarboxylicaci1-Phenyl-1-cycloprppanecarboxylicacid

1-Phenyl-cyclopropanecarboxylic acidSCHEMBL63911-Phenylcyclopropanecarboxylic acid #NSC154619STK1262831-phenyl-1cyclopropane carboxylic acidNSC-1546191-phenyl-1-cyclopropane carboxylic acid

데이터베이스 식별자

CAS: 6120-95-2
PubChem CID: 80206
DTXSID: DTXSID10210118
UNII: FQ5VCA2EW3
EC Number: 228-090-9
Nikkaji: J81.149A

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 188

물리화학적 성질

녹는점: 85 · 85-87 °C (lit.)
끓는 점: 248.88 °C · 248.88°C (rough estimate)
밀도: 1.0613 · 1.0613 (rough estimate)
굴절률: 1.5782 · 1.5782 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 4.3 · 4.30±0.20(Predicted)
물리적 상태: 결정, 결정질 분말 또는 덩어리
색상: 흰색에서 베이지색
InChI: InChI=1S/C10H10O2/c11-9(12)10(6-7-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKey: IWWCCNVRNHTGLV-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)(C(O)=O)CC1

화학적 성질

white to beige crystals, crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationCyclopropanecarboxylic acid, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163990
hazard_code: Xi
safety_code: 24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도1-Phenyl-1-cyclopropanecarboxylic Acid, is an intermediate in the synthesis of pharmaceutical products including inhibitors and anticancer compounds. It is also used as the starting material in the synthesis of 2-(1-Phenylcyclopropyl)-4-oxazolecarboxylic Acid (P319785).