1,4-Cyclohexanedicarboxylic acid

HCID 14106CAS 1076-97-7
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
O=C(O)C1CCC(C(=O)O)CC1
InChIKey
PXGZQGDTEZPERC-UHFFFAOYSA-N
분자식
C8H12O4
평균 분자량
172.18 g/mol
단동위원소 질량
172.07355886

개요

1,4-cyclohexanedicarboxylic acid is a dicarboxylic acid that is cyclohexane substituted by carboxy groups at positions 1 and 4.

이름 및 식별자

우선 이름
1,4-Cyclohexanedicarboxylic acid
IUPAC
cyclohexane-1,4-dicarboxylic acid
영어명
trans-1,4-Cyclohexanedicarboxybic acid
분자식
C8H12O4
분자량
172.18

이름 및 동의어

1,4-CYCLOHEXANEDICARBOXYLIC ACID1076-97-7cyclohexane-1,4-dicarboxylic acidHexahydroterephthalic acid1,4-DicarboxycyclohexaneTerephthalic acid, hexahydro-DTXSID2038788(1S,4S)-CYCLOHEXANE-1,4-DICARBOXYLIC ACIDEINECS 214-068-613LBH83IU4DTXCID0018788PXGZQGDTEZPERC-UHFFFAOYSA-
이름 더 보기
TRANS-1,4-CYCLOHEXANEDICARBOXYLIC ACID(1r,4r)-cyclohexane-1,4-dicarboxylic acidtrans-Hexahydro-p-phthalic acidtrans-1,4-CyclohexanedicarboxyliTRANS-HEXAHYDROTEREPHTHALIC ACIDrans-1,4-CyclohexanedicarboxylicaciTrans-1,4-cyclohexanedicarboxylic cidtrans-1,4-Cyclohexyldicarboxylic acidtrans-1,4-cyclohexanedicarboxybic acidTRANS-CYCLOHEXAN-1,4-DICARBOXYLIC ACID
CHEBI:145052EC 214-068-61,4-CHDA-HPRefChem:4165741,4-BENZENEDICARBOXYLIC ACID, HEXAHYDRO-214-068-6679-605-2InChI=1/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)

데이터베이스 식별자

CAS
1076-97-7、619-81-8、619-82-9
PubChem CID
14106
DTXSID
DTXSID2038788
ChEMBL
CHEMBL3187151
ChEBI
CHEBI:145052
UNII
18W55738KH、68QED0R44U
EC Number
210-614-2、214-068-6、679-605-2
Nikkaji
J70.184J、J79.750B、J79.751K

물성

구조 계산 물성

XLogP
0.5
극성 표면적
74.6 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
4
회전 가능 결합 수
2
무거운 원자 수
12

실험 및 물리화학적 성질

Chemical ClassesIndustrial compound
Food Contact Substances · 2건

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physical DescriptionOther Solid
Collision Cross Section136.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2038788]

물리화학적 성질

녹는점
300 °C · >300 °C(lit.)
끓는 점
262.49 °C · 262.49°C (rough estimate)
밀도
1.2104 · 1.2104 (rough estimate)
굴절률
1.4795 · 1.4795 (estimate)
저장 조건
Sealed in dry,Room Temperature
물리적 상태
powder to crystal

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 55.8% (218 of 391) of all reports.

Warning

H302 (12.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 391 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

유해성 정보

Regulatory Information · 6건

Chemical: 1,4-Cyclohexanedicarboxylic acid

Regulation (EC) No 1935/2004 (amended)

1,4-Cyclohexanedicarboxylic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Cyclohexanedicarboxylic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 20-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12288

1,4-Cyclohexanedicarboxylic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

1,4-Cyclohexanedicarboxylic acid, trans-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 3건

Acute Tox. 4 (12.3%)

Skin Irrit. 2 (60%)

Skin Irrit. 2 (100%)

안전 데이터

wgk
3
HS 번호
29172090
risk_code
36/37/38
safety_code
26-36/37/39-24/25
Hazard Classifications
Eye Irrit. 2Skin Irrit. 2
스토리지 클래스
11 - Combustible Solids

화학 및 산업

용도 및 제조

U.S. Production2023: 1,000,000 - <8,500,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesMonomers
General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

1,4-Cyclohexanedicarboxylic acid: ACTIVE

응용 분야

용도It is a pharmaceutical intermediate.

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]

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