CAS 166977-95-3 5,5-Dimethyl-8-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (HCID 15462844)

기본 정보

CAS: 166977-95-3
표준 SMILES: CC1(C)CCC(=O)c2cc(C(=O)O)ccc21
InChIKey: DGHJZSDUBZRQAR-UHFFFAOYSA-N
분자식: C13H14O3
평균 분자량: 218.25 g/mol

이름 및 식별자

우선 이름: 5,5-Dimethyl-8-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
IUPAC: 5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid
영어명: 5,5-dimethyl-8-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
분자식: C13H14O3
분자량: 218.25

이름 및 동의어

166977-95-35,5-dimethyl-8-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acidRefChem:527776842-289-35,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acidstarbld0039190SCHEMBL6292577DGHJZSDUBZRQAR-UHFFFAOYSA-NRGA97795EN300-781772Z15089550115,5-Dimethyl-5 ,6-dihydro-naphthalen-8(7H)-one-2-carboxylic acid

이름 더 보기

2-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro-5,5-dimethyl-8-oxo-

5,5-dimethyl-5,6-dihydro-naphthalen-8(7h)-one-2-carboxylic acid5,5-dimethyl-5,6,7,8-tetrahydro-8-oxo-naphthalen-2-carboxylic acid

데이터베이스 식별자

CAS: 166977-95-3
PubChem CID: 15462844
EC Number: 842-289-3

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 319

물리화학적 성질

끓는 점: 390.7 · 390.7±41.0 °C(Predicted)
밀도: 1.188 · 1.188±0.06 g/cm3(Predicted)
산도 계수 (pKa): 3.98 · 3.98±0.40(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.