기본 정보
- 표준 SMILES
COc1ccc2cc(C=O)ccc2c1- InChIKey
VZBLASFLFFMMCM-UHFFFAOYSA-N- 분자식
- C12H10O2
- 평균 분자량
- 186.21 g/mol
- 단동위원소 질량
- 186.06807956
개요
used for fluorometric assays for isozymes of human alcohol dehydrogenase; structure given in first source
이름 및 식별자
- 우선 이름
- 6-Methoxy-2-naphthaldehyde
- IUPAC
- 6-methoxynaphthalene-2-carbaldehyde
- 영어명
- 6-Methoxy-2-naphthaldehyde
- 분자식
- C12H10O2
- 분자량
- 186.21
이름 및 동의어
6-Methoxy-2-naphthaldehyde3453-33-66-Methoxy-2-naphthalaldehyde6-methoxy-2-naphthalenecarboxaldehydeDTXSID3057721MONAL-629244L5L5ZYDTXCID40315106m-2n-aldehydeRefChem:543621222-377-26-Methoxynaphthalene-2-carbaldehyde
이름 더 보기
TIMTEC-BB SBB010060Mitotane Impurity 17LABOTEST-BB LT01147524ASINEX-REAG BAS 076630256-Methoxy-2-Naphtaldehyde6-Methoxy-2-Naphthaidehyde
6-methoxy-naphthalene-2-carbaldehydeMFCD00081152UNII-9244L5L5ZY2-Naphthalenecarboxaldehyde, 6-methoxy-6-methoxy-2-napthaldehyde2-formyl-6-methoxynaphthalene6-Methoxy-2-naphthaldehyde, 98%CS-W016900
데이터베이스 식별자
- CAS
3453-33-6- PubChem CID
- 76991
- DTXSID
DTXSID3057721- ChEMBL
CHEMBL3561749- UNII
- 9244L5L5ZY
- EC Number
- 222-377-2
- Nikkaji
- J216.127C
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 202
실험 및 물리화학적 성질
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
물리화학적 성질
- 녹는점
- 81 · 81-84 °C(lit.)
- 끓는 점
- 196 °C · 196 °C / 10mmHg
- 밀도
- 1.169 · 1.169±0.06 g/cm3(Predicted)
- 증기압
- 0.022 Pa · 0.022Pa at 25℃
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨, 초음파처리)
- 물리적 상태
- powder to crystal
- 색상
- White to Light yellow to Light orange
- 수용성
- 150.1 mg/L · 150.1mg/L at 25℃
- BRN
- 1945989 · 1945989
- InChI
- InChI=1S/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3
- InChIKey
- VZBLASFLFFMMCM-UHFFFAOYSA-N
- SMILES
- C1=C2C(C=C(OC)C=C2)=CC=C1C=O
- LogP
- 2.97 at · 2.97 at 25℃
화학적 성질
yellow to beige-yellow crystals or crystalline
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 6.7% (3 of 45) of reports.
Warning
H315 (93.3%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 05-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20360
Hazard Classes and CategoriesSkin Irrit. 2 (93.3%)
안전 데이터
- wgk
- 3
- HS 번호
- 29124990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25-37/39
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
일반 설명6-Methoxy-2-naphthaldehyde can be prepared by reacting 2-bromo 6-methoxy naphthalene with triethylorthoformate via Grignard reaction. Its crystals belong to the orthorhombic space group, P212121 and shows excellent NLO (non-linear optical) property.
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