1,2,3,4-테트라히드로-2-나프토익산

1,2,3,4-Tetrahydro-2-naphthoic acid

HCID 101370CAS 53440-12-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)C1CCc2ccccc2C1
InChIKey: NTAGXJQHJQUOOA-UHFFFAOYSA-N
분자식: C11H12O2
평균 분자량: 176.21 g/mol
단동위원소 질량: 176.08372962

이름 및 식별자

우선 이름: 1,2,3,4-Tetrahydro-2-naphthoic acid
IUPAC: 1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
현지명: 1,2,3,4-테트라히드로-2-나프토익산
영어명: 1,2,3,4-Tetrahydro-2-naphthoic acid
분자식: C11H12O2
분자량: 176.21

이름 및 동의어

1,2,3,4-Tetrahydro-2-naphthoic acid53440-12-3EINECS 258-553-02-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-Tetrahydro-.beta.-naphthoic acidNSC 4086081,2,3,4-Tetrahydro-.beta.-naphthoic acidRefChem:71305Tetrahydro-beta-naphthoic acid1,2,3,4-Tetrahydro-beta-naphthoic acid258-553-0NTAGXJQHJQUOOA-UHFFFAOYSA-N

이름 더 보기

1,2,3,4-테트라히드로-2-나프토익산Aminolevulinic Acid Impurity 82-Carboxy-1,2,3,4-tetrahydronaphthalene1,2,3,4-Tetrahydro-2-naphthoic acid 98%1,2,3,4-Tetrahydro-2-naphthoic acid,98%(2R)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

1,2,3,4-tetrahydronaphthalene-2-carboxylic acidTetralin-2-carboxylic acid1,2,3,4-Tetrahydro-2-naphthalenecarboxylic acidMFCD000017411,2,3,4-tetrahydro-naphthalene-2-carboxylic acidNSC408608SCHEMBL367535orb3031527

데이터베이스 식별자

CAS: 53440-12-3
PubChem CID: 101370
DTXSID: DTXSID10871425
EC Number: 258-553-0
Nikkaji: J267.348G

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 200

물리화학적 성질

녹는점: 93 · 93-96 °C (lit.)
끓는 점: 267.83 °C · 267.83°C (rough estimate)
밀도: 1.0558 · 1.0558 (rough estimate)
굴절률: 1.5425 · 1.5425 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: liquid
산도 계수 (pKa): 4.57 · 4.57±0.20(Predicted)
BRN: 2050435 · 2050435
InChI: InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7H2,(H,12,13)
InChIKey: NTAGXJQHJQUOOA-UHFFFAOYSA-N
SMILES: C1C2=C(C=CC=C2)CCC1C(O)=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 41 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

안전 데이터

wgk: 3
HS 번호: 2916399090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1,2,3,4-Tetrahydro-2-naphthoic Acid is used as a reagent in organic synthesis of several compounds including that of N-acyl-5-methyl-3(2H)-isoxazolone derivatives which show high potential as fungicides.