Coumarin-3-Carboxylic Acid

HCID 10752

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 531-81-7
표준 SMILES: O=C(O)c1cc2ccccc2oc1=O
InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N
분자식: C10H6O4
평균 분자량: 190.15 g/mol
단동위원소 질량: 190.02660867

이름 및 식별자

우선 이름: Coumarin-3-Carboxylic Acid
IUPAC: 2-oxochromene-3-carboxylic acid
영어명: Coumarin-3-carboxylic acid
분자식: C10H6O4
분자량: 190.15

이름 및 동의어

Coumarin-3-carboxylic acid531-81-72-Oxo-2H-chromene-3-carboxylic acid3-CarboxycoumarinG 1 (rodenticide)2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 2-OXO-V85UOV8788NSC-14797NSC-53239DTXSID70201183RefChem:128245DTXCID70123674

이름 더 보기

AURORA 2057AKOS BC-1493g1(rodenticide)G I(rodenticide)RARECHEM AB KA K006OTAVA-BB BB0125160098Coumarin Carboxylic AcidCUMARIN-3-CARBOXYLIC ACID

208-518-02-Oxochromene-3-carboxylic acid2-Oxo-2H-1-benzopyran-3-carboxylic acidMFCD000068522-Oxobenzopyran-3-carboxylic acidCHEMBL83294NSC532392-Oxo-2H-chromene-3-carboxylicacid

데이터베이스 식별자

CAS: 531-81-7
PubChem CID: 10752
DTXSID: DTXSID70201183
ChEMBL: CHEMBL83294
ChEBI: CHEBI:192605
UNII: V85UOV8788
EC Number: 208-518-0
Nikkaji: J1.587C

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 305

물리화학적 성질

녹는점: 189 · 189-192 °C (lit.)
끓는 점: 248.82 °C · 248.82°C (rough estimate)
밀도: 1.2599 · 1.2599 (rough estimate)
굴절률: 1.538 · 1.5380 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 13 g/L · 13g/L
물리적 상태: 결정성 분말
산도 계수 (pKa): 1.84 · 1.84±0.20(Predicted)
색상: 연한 갈색
수용성: 13 g/L · 13g/L(37℃)
Merck: 14 · 14,2563
BRN: 154276 · 154276
InChI: 1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)
InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N
SMILES: OC(=O)C1=Cc2ccccc2OC1=O
NIST: -3 · Benzopyran-3-carboxylic acid, 2h-1-, 2-oxo(531-81-7)

화학적 성질

light brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.；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

Regulatory InformationCoumarin-3-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (100%)

규제 정보

Regulatory InformationCoumarin-3-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
rtecs: DJ2490000
ridadr: UN 2811 6.1/PG 3
HS 번호: 29322090
risk_code: 25
hazard_code: T,Xi
safety_code: 36/37/39-45-28A
포장분류: II
위험 등급: 6.1
F 고인화성물질: 8
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects