Basic information
- CAS
20917-49-1- Standard SMILES
O=NN1CCCCCCC1- InChIKey
RCFKQVLHWYOSFF-UHFFFAOYSA-N- Molecular formula
- C7H14N2O
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.11061307
Overview
Nitrosoheptamethyleneimine is a nitrosamine.
Names & identifiers
- Preferred name
- N-Nitrosoheptamethyleneimine
- IUPAC
- 1-nitrosoazocane
- English name
- N-Nitrosoheptamethyleneimine
- Molecular formula
- C7H14N2O
- Molecular weight
- 142.2
Names & synonyms
N-Nitrosoheptamethyleneimine20917-49-1NitrosoheptamethyleneimineN-NitrosoazacyclooctaneNHMIAZOCINE, OCTAHYDRO-1-NITROSO-DTXSID10210390VCF90A5FPDTXCID601039RefChem:1640071-NitrosoazocaneOctahydro-1-nitrosoazocine
Show more names
1-Nitrosooctahydroazocineoctahydro-1-nitroso-azocin
N-NitrosooktahydroazocinNitroso-heptamethyleniminMFCD00059811Heptamethylenimine, 1-nitroso-CAS-20917-49-1HeptamethylenenitrosamineCCRIS 467N-Nitrosooktahydroazocin [Czech]
Database identifiers
- CAS
20917-49-1- PubChem CID
- 30360
- DTXSID
DTXSID1021039- ChEMBL
CHEMBL165634- ChEBI
CHEBI:183735- UNII
- 0VCF90A5FP
- EC Number
- 678-278-3
- Nikkaji
- J2.758H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 97.8
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrosamines
LogP1.48
Vapor Pressure0.01 [mmHg]
Physicochemical properties
- Melting point
- 28 °C · 28 °C
- Boiling point
- 259.79 °C · 259.79°C (rough estimate)
- Density
- 1.052 · 1.0520 (rough estimate)
- refractive index
- 1.488 · 1.4880 (estimate)
- Flash point
- 28 °C · 28 °C
- form
- powder to lump to clear liquid
- pka
- -3.14 · -3.14±0.20(Predicted)
- color
- Light yellow to Yellow
- FDA UNII
- 0 VCF90A5FP · 0VCF90A5FP
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
- RIDADR
- 2811 · UN 2811 6.1/PG III
- RTECS
- 4900000 · CN4900000
- HS Code
- 2928 · 2928.00.5000
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- Toxicity
- 50 oral · LD50 oral in rat: 283mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryCauses acute pulmonary edema and zonal hepatitis in oral lethal-dose studies of rats; [RTECS] See NITROSAMINES.
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Toxicology
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Safety data
- rtecs
- CN4900000
- ridadr
- UN 2811 6.1/PG III
- hs_code
- 2928.00.5000
- Toxicity
- LD50 oral in rat: 283mg/kg
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Suppliers24 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
河南赢创生物科技有限公司16650708709 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Additional notes
DefinitionChEBI: Nitrosoheptamethyleneimine is a nitrosamine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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