UCSF

ZINC00164650

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 8 Yes

Popular Name: Benzene-1,3-diamine dihydrochloride Benzene-1,3-diamine dihydrochloride

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CAS Numbers: 108-45-2 , 541-69-5 , 541-70-8 , [108-45-2] , [541-69-5]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.07 0.24 -3.45 4 2 0 52 108.144 0 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 282 - 284 Acros Organics
BP 282-284° Oakwood Chemical
Boiling_Point 284-287? Alfa-Aesar
Boiling_Point 284-287° Alfa-Aesar
BP 287 TCI
Melting_Point 62-66? Alfa-Aesar
Melting_Point 62-66° Alfa-Aesar
Mp [°C] 63 - 65 Acros Organics
MP 64 - 66 Enamine Building Blocks
MP 64-66° Oakwood Chemical
MP 64...66 Enamine Building Blocks
MP 65 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% APIChem
UniProt Database Links CYDA_ECOLI; CYDB_ECOLI; LAC1_HERCO; LAC1_PYCCI; LAC1_TRAHI ChEBI
Patent Database Links EP1422218; EP1426358; EP1634572; EP1669107; EP1760072; GB2194945; US2001034913; US2002166181; US2003140431; US2003145764; US2003182736; US2003192132; US2004016063; US2004147515; US2004200010; US2005005370; US2005015898; US2006016023; US2006047172; US20071 ChEBI
H phrase H301: Toxic if swallowed Acros Organics
H phrase H301: Toxic if swallowed; H311: Toxic in contact with skin; H317: May cause an allergic skin reaction; H319: Causes serious eye irritation; H331: Toxic if inhaled; H341: Suspected of causing genetic defects; H410: Very toxic to aquatic life with long last Acros Organics
H phrase H301: Toxic if swallowed; H311: Toxic in contact with skin; H331: Toxic if inhaled; H317: May cause an allergic skin reaction; H319: Causes serious eye irritation; H341: Suspected of causing genetic defects; H410: Very toxic to aquatic life with long last Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P304 + P340: IF INHALED: Remove victim Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P304 + P340: IF INHALED: Acros Organics
R phrase R23/24/25: Toxic by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.; R36: Irritating to eyes.; R43: May cause sensitisation by skin contact.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.; R68: Acros Organics
S phrase S28A: After contact with skin, wash immediately with plenty of water. Acros Organics
S phrase S28A: After contact with skin, wash immediately with plenty of water.; S36/37: Wear suitable protective clothing and gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).; S60: This mater Acros Organics
Hazard T: Toxic Acros Organics
Hazard T: Toxic; N: Dangerous for the environment Acros Organics

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