Basic information
- CAS
17061-85-7- Standard SMILES
C#CCOc1ccc([N+](=O)[O-])cc1- InChIKey
TXSHDUNPZCVHHF-UHFFFAOYSA-N- Molecular formula
- C9H7NO3
- Average molar mass
- 177.16 g/mol
- Monoisotopic mass
- 177.04259308
Names & identifiers
- Preferred name
- 1-Nitro-4-(prop-2-ynyloxy)benzene
- IUPAC
- 1-nitro-4-prop-2-ynoxybenzene
- English name
- 1-Nitro-4-(prop-2-yn-1-yloxy)benzene
- Molecular formula
- C9H7NO3
- Molecular weight
- 177.16
Names & synonyms
17061-85-71-nitro-4-(prop-2-ynyloxy)benzeneDTXSID80389446RefChem:1056101DTXCID503403071-nitro-4-(prop-2-yn-1-yloxy)benzene1-Nitro-4-(2-propynyloxy)benzene1-nitro-4-prop-2-ynoxybenzeneBenzene, 1-nitro-4-(2-propynyloxy)-MFCD01142872SCHEMBL2552604-(prop-2-ynyloxy)nitrobenzene
Show more names
1-nitro-4-(2-propyn-1-yloxy)BenzeneBenzene, 1-nitro-4-(2-propyn-1-yloxy)-
TXSHDUNPZCVHHF-UHFFFAOYSA-1-nitro-4-prop-2-ynoxy-benzeneTXSHDUNPZCVHHF-UHFFFAOYSA-NSAA06185STL4195964-nitrophenyl prop-2-yn-1-yl etherAKOS000669288AB91919
Database identifiers
- CAS
17061-85-7- PubChem CID
- 3117118
- DTXSID
DTXSID80389446- Nikkaji
- J860.297B
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Melting point
- 113 · 113-115 °C
- Boiling point
- 312.7 · 312.7±22.0 °C(Predicted)
- Density
- 1.247 · 1.247±0.06 g/cm3(Predicted)
- form
- solid
- InChI
- 1S/C9H7NO3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h1,3-6H,7H2
- InChIKey
- TXSHDUNPZCVHHF-UHFFFAOYSA-N
- SMILES
- C#CCOC1=CC=C([N+]([O-])=O)C=C1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P304+P340-P405-P501
- HS Code
- 2909309090 · 2909309090
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2909309090
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P261-P280-P305+P351+P338-P304+P340-P405-P501
Chemistry & industry
Suppliers14 total
安徽合诺生物科技有限公司0555-2761852
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
安徽合诺生物科技有限公司18455579438
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Shanghai Scibiotron Pharmaceutical Co., Ltd+86-16621589600 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
上海琼燕医药科技有限公司086-021-15821262312 15821262312 · [email protected]
常州新星联生物科技有限公司+86-0519-85551759 · [email protected]
SHANGHAI YOUNG-CHEM CHEMICAL CO., LTD.13817489192 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
菏泽书颖生物科技有限公司18553078733 · [email protected]
Related reactions
28 records
Compound notes
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