1,3-Bis(isocyanatomethyl)cyclohexane (HCID 53172)

이름 및 식별자

우선 이름: 1,3-Bis(isocyanatomethyl)cyclohexane
IUPAC: 1,3-bis(isocyanatomethyl)cyclohexane
현지명: 1,3-BIS(이소시아나토메틸)시클로헥산
영어명: 1,3-Bis(isocyanatomethyl)cyclohexane
분자식: C10H14N2O2
분자량: 194.23

이름 및 동의어

1,3-Bis(isocyanatomethyl)cyclohexane38661-72-21,3-Bis(methylisocyanate)cyclohexaneDTXSID6044933Cyclohexane, 1,3-bis(isocyanatomethyl)-EYM450423GDTXCID4024933J173.798HRefChem:4140371,3-bis(NCOMe)cyclohexane609-567-4UNII-EYM450423G

이름 더 보기

1,3-BIS(이소시아나토메틸)시클로헥산1,3-bis(isocyanatomethyl)-cyclohexanCYCLOHEXANE,1,3-BIS(ISOCYANATOMETHYL)-? 1,3-bis(isocyanate-methyl)cyclohexane,1,3-Bis(isocyanatoMethyl)cyclohexane H6XDI/ 1,3-Bis(isocyanatomethyl)cyclohexane1,3-Cyclohexanediylbis(methylene)diisocyanate(1,3-Cyclohexanediylbismethylene)bisisocyanate1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANEPRE-POLYMER[(1,3-Cyclohexanediyl)bismethylene]bisisocyanate

13-bis(isocyanatomethyl)cyclohexaneMFCD0012994775138-76-0Takenate 6001,3-Bis(methylisocyanate)cyclohexane [Diisocyanates][3-(isocyanatomethyl)cyclohexyl]methanisocyanateISOCYANIC ACID, CYCLOHEXANE-1,3-DIYLDIMETHYLENEDI-SCHEMBL43488

데이터베이스 식별자

CAS: 38661-72-2、75138-76-0
PubChem CID: 53172
DTXSID: DTXSID6044933
ChEMBL: CHEMBL3184736
EC Number: 609-567-4
Nikkaji: J173.798H

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 58.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 239

실험 및 물리화학적 성질

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

물리화학적 성질

끓는 점: 294.4 · 294.4±13.0 °C(Predicted)
밀도: 1.101 g/mL · 1.101 g/mL at 25 °C (lit.)
증기압: 0.4 mm · 0.4 mm Hg ( 98 °C)
굴절률: 20 · n20/D 1.485(lit.)
인화점: 230 °F · >230 °F
저장 조건: 0 · 0-10°C
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
InChI: 1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2
InChIKey: XSCLFFBWRKTMTE-UHFFFAOYSA-N
SMILES: O=C=NCC1CCCC(CN=C=O)C1
LogP: 3.92 at · 3.92 at 25℃ and pH7
EPA: 1 · 1,3-Bis(methylisocyanate)cyclohexane (38661-72-2)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Cyclohexane, 1,3-bis(isocyanatomethyl)-

Status: Active Update: 13-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27064

DOT LabelPoison

Fire HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Health HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Reactive GroupIsocyanates and Isothiocyanates

Reactivity Profile · 1건

Isocyanates and thioisocyanates, such as 1,3-BIS(METHYLISOCYANATE)CYCLOHEXANE, are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence [Wischmeyer(1969)].

안전 및 보호

Fire FightingExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

First AidExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Nonfire Spill ResponseExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Isolation and EvacuationExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Personal Protective Equipment (PPE)Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 3
HS 번호: 29291090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 23-26-36/37/39-45
포장분류: III
위험 등급: 6.1(b)
Hazard Classifications: Acute Tox. 2 InhalationAcute Tox. 4 OralAquatic Chronic 4Eye Dam. 1Resp. Sens. 1Skin Corr. 1CSkin Sens. 1A
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials